디히드로아르테미신산

Dihydroartemisinic acid

HCID 11020893CAS 85031-59-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2[C@@H](C)C(=O)O
InChIKey: JYGAZEJXUVDYHI-DGTMBMJNSA-N
분자식: C15H24O2
평균 분자량: 236.35 g/mol
단동위원소 질량: 236.17763

이름 및 식별자

우선 이름: Dihydroartemisinic acid
IUPAC: (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
현지명: 디히드로아르테미신산
영어명: DihydroarteMisinic acid
분자식: C15H24O2
분자량: 236.35

이름 및 동의어

dihydroartemisinic acid85031-59-0dihydroarteannuic acidCHEBI:144078RefChem:133722Dihydroqinghao acid(2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic AcidMFCD16876168(R)-2-((1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)propanoic acidDihydro-artmisinic aciddihydro artemisinic acid(R)-2-((1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)propanoicacid

이름 더 보기

디히드로아르테미신산(2R)-dihydroartemisinic acidproduct/154911DihydroarteMisinic acid USP/EP/BP1-Naphthaleneacetic acid, 1,2,3,4,4a,5,6,8a-octahydro-α,4,7-trimethyl-, (αR,1R,4R,4aS,8aS)-2-(4,7-dimethyl-(1α-H),2,3,(4β-H),(4aα-H),5,6,(8aα-H)-octahydronaphthalen-1-yl)propionic acid

(aR,1R,4R,4aS,8aS)-1,2,3,4,4a,5,6,8a-Octahydro-a,4,7-trimethyl-1-naphthaleneacetic Acid; Dihydroarteannuic Acid; Dihydroqinghao Acid; [1R-[1a(R*),4ss,4ass,8ass]]-1,2,3,4,4a,5,6,8a-Octahydro-a,4,7-trimethyl-1-naphthaleneacetic Acid;Dihydroartemisinsaure(-)-dihydroartemisinic acidA917753orb1297699SCHEMBL1446617CHEMBL5192325THS1455

데이터베이스 식별자

CAS: 85031-59-0
PubChem CID: 11020893
ChEMBL: CHEMBL5192325
ChEBI: CHEBI:144078
EC Number: 813-723-9
Nikkaji: J1.110.895D

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 332

물리화학적 성질

녹는점: 135 · 135-137°C
끓는 점: 358.8 · 358.8±11.0 °C(Predicted)
밀도: 0.999 · 0.999±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
산도 계수 (pKa): 4.65 · 4.65±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
화장품 원료 기능: 피부 보호
InChI: InChI=1/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/s3
InChIKey: JYGAZEJXUVDYHI-LAFUBWOENA-N
SMILES: C[C@@H](C(=O)O)[C@H]1[C@]2([H])[C@](CCC(=C2)C)([H])[C@H](C)CC1 |&1:1,5,6,8,15,r|

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesEye Irrit. 2 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H319

화학 및 산업

응용 분야 · 1건

용도Dihydroartemisinic Acid is produced and its content is increased in Artemisia annua when NAC transcription factor gene (AaNAC1) is overexpressed, which play an important role in response to various abiotic stresses. Also, it is related secondary metabolites of artemisinin which increases in A. annua under cold stress.