기본 정보
- CAS
501909-60-0- 표준 SMILES
CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@H]2N=C1O[C@@H]2C- InChIKey
USFFWHGVKNECEY-RUZYHRDJSA-N- 분자식
- C25H34N6O4S2
- 평균 분자량
- 546.7 g/mol
- 단동위원소 질량
- 546.20829593
개요
Bistratamide E is a homodetic cyclic peptide that consists of L-threonine and L-valine as the amino acid residues cyclised via amide bonds. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
이름 및 식별자
- 우선 이름
- Bistratamide E
- IUPAC
- (4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
이름 및 동의어
Bistratamide ECHEBI:65504DTXSID801098630(4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione(4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione(4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo(17.2.1.1(5,8).1(12,15))tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione(4S,7R,8S,11S,18S)-7-methyl-4,11,18-tri(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo(17.2.1.15,8.112,15)tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trioneRefChem:917356DTXCID401530371CHEMBL523067501909-60-0Q27133944
데이터베이스 식별자
- CAS
501909-60-0- PubChem CID
- 637220
- DTXSID
DTXSID801098630- ChEMBL
CHEMBL523067- ChEBI
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 191 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 37
- 형식 전하
- 0
- 복잡도
- 916
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