Cladrin

HCID 5748605

기본 정보

CAS: 24160-14-3
표준 SMILES: COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
분자식: C17H14O5
평균 분자량: 298.29 g/mol
단동위원소 질량: 298.08412355

개요

3-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one has been reported in Cladrastis platycarpa, Cladrastis sikokiana, and other organisms with data available.

이름 및 식별자

우선 이름: Cladrin
IUPAC: 3-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one
영어명: 3',4'-Dimethoxy-7-hydroxyisoflavone
분자식: C17H14O5
분자량: 298.29

이름 및 동의어

cladrin3-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one7-Hydroxy-3',4'-dimethoxyisoflavoneRefChem:9187753-(3,4-dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one24160-14-33',4'-DIMETHOXY-7-HYDROXYISOFLAVONEMFCD000760134H-1-Benzopyran-4-one, 3-(3,4-dimethoxyphenyl)-7-hydroxy-MLS000043602SMR0000206183-(3,4-dimethoxyphenyl)-7-hydroxy-chromen-4-one

이름 더 보기

AKOS BBS-00006078Astragalus Metabolite -7Astragalus Metabolite 8 (Cladrin)3-(3,4-dimethoxyphenyl)-7-hydroxy-chromone3-(3,4-dimethoxyphenyl)-7-hydroxy-4-chromenone

3'-methoxyformononetinSCHEMBL738092CHEMBL454746BDBM38392cid_57486053-(3,4-Dimethoxyphenyl)-7-hydroxy-4H-1-benzopyran-4-oneDTXSID50178869HMS2294L04

데이터베이스 식별자

CAS: 24160-14-3
PubChem CID: 5748605
DTXSID: DTXSID50178869
ChEMBL: CHEMBL454746
Nikkaji: J91.443F

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 65 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 446

실험 및 물리화학적 성질

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]

물리화학적 성질

녹는점: 255 °C · 255 °C
끓는 점: 501.5 · 501.5±50.0 °C(Predicted)
밀도: 1.321 · 1.321±0.06 g/cm3(Predicted)
산도 계수 (pKa): 6.93 · 6.93±0.20(Predicted)
물리적 상태: solid
InChI: 1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3
InChIKey: VFZIJLPRJAQGFO-UHFFFAOYSA-N
SMILES: COc1ccc(cc1OC)C2=COc3cc(O)ccc3C2=O