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디뎀닌B

Didemnin B

HCID 122651
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
77327-05-0
표준 SMILES
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
InChIKey
KYHUYMLIVQFXRI-SJPGYWQQSA-N
분자식
C57H89N7O15
평균 분자량
1,112.4 g/mol
단동위원소 질량
1,111.64166516

개요

Didemnin B is a natural product found particularly in Lyngbya majuscula and Trididemnum solidum. It has a role as a metabolite.

이름 및 식별자

우선 이름
Didemnin B
IUPAC
(2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
현지명
디뎀닌B
영어명
Didemnin B
분자식
C57H89N7O15
분자량
1112.36

이름 및 동의어

Didemnin B77327-05-0OR65D8FK1BNSC-325319(2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamideDidemnin A, N-(1-(2-hydroxy-1-oxopropyl)-L-prolyl)-, (S)-DTXSID80228068NSC-333841NSC325319NSC333841(2S)-N-((2R)-1-(((3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-((2S)-butan-2-yl)-12-hydroxy-20-((4-methoxyphenyl)methyl)-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo(21.3.0)hexacosan-16-yl)amino)-4-methyl-1-oxopentan-2-yl)-1-((2S)-2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamideRefChem:586920
이름 더 보기
디뎀닌BDidemnin A, N-[1-[(2S)-2-hydroxy-1-oxopropyl]-L-prolyl]-

물성

구조 계산 물성

XLogP
5.5
극성 표면적
288 Ų
수소 결합 공여자 수
5
수소 결합 수용자 수
15
회전 가능 결합 수
15
무거운 원자 수
79
형식 전하
0
복잡도
2,150

실험 및 물리화학적 성질

Solubility · 6건

H2O < 0.1 (mg/mL)

CH3OH > 100 (mg/mL)

CHCL3 > 100 (mg/mL)

DMSO > 100 (mg/mL)

C2H5OH > 100 (mg/mL)

CH2Cl2 > 100 (mg/mL)

Stability/Shelf Life · 1건

Bulk: As a bulk chemical, didemnin B is found to be stable at 25 ± 2 °C for 3 weeks. At the end of 4 weeks, approximately 2% decomposition has occurred. When stored at 45 °C, didemnin B appeared stable for 2 weeks; after this time, it slowly decomposed to an approximate 7% loss at the end of 4 weeks (HPLC). Solution: As a 6 mg/mL 50% aqueous ethanol solution at room temperature (25 ± 2 °C) didemnin B appeared stable for at least 26 hours (HPLC).

물리화학적 성질

끓는 점
821.94 °C · 821.94°C (rough estimate)
밀도
1.0596 · 1.0596 (rough estimate)
굴절률
1.691 · 1.6910 (estimate)
저장 조건
-20 °C · Store at -20°C
용해도
1 mg/ml · Acetonitrile: 1 mg/ml
물리적 상태
결정성 고체
산도 계수 (pKa)
11.28 · 11.28±0.70(Predicted)
색상
White to off-white
InChIKey

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

독성 정보

Toxicity Data · 3건

Rat(iv): LD50: 860 p.g/kg

Mouse(iv): LD50: 1530 p.g/kg

Dog (iv): LD50: 418 g/kg

안전 데이터

wgk
WGK 3
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 4건

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.

Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.

추가 설명

정의ChEBI: A natural product found particularly in Lyngbya majuscula and Trididemnum solidum.

관련 반응

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데이터베이스 식별자

CAS
77327-05-0
PubChem CID
122651
DTXSID
DTXSID80228068
ChEMBL
CHEMBL2304286、CHEMBL414042
ChEBI
CHEBI:68856
UNII
OR65D8FK1B
KYHUYMLIVQFXRI-ZXUAQBDUNA-N