Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15387
- Core Entity Id
- 20270
- Source Entity Count
- 1
- Preferred Name
- Cristacarpin
- Name En
- Pubchem Id
- 126540
- Smiles Canonical
- CC(=CCC1=C(C=CC2=C1OC3C2(COC4=C3C=CC(=C4)O)O)OC)C
- Molecular Formula
- C21H22O5
- Molecular Weight
- 354.4020
- Inchikey
- ZHPYEBFYLDGZKF-LEWJYISDSA-N
- Inchi
- InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1
- Isomeric Smiles
- CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6232
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cristacarpin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cristacarpin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cristacarpin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cristacarpin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
74515-47-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
74515-47-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3917
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3917
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454849
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454849
Role
alias
Source
HERB_v2
Preferred
No
Name
Crystacarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crystacarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrabissin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrabissin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythrabyssin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrabyssin I
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol6H-Benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-74515-47-2CHEBI:3917CHEMBL454849CrystacarpinErythrabissin IErythrabyssin I
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021696
Npass
NPC124085
Tcmid
4242
Pub Chem
126540
Tcmbank
TCMBANKIN023447
Etcm Ingredient
Cristacarpin
Itcmdb Generated
ITX-INGREDIENT-569DC6B9880D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1
Mol Wt
354.402
Smiles
CC(=CCC1=C(C=CC2=C1OC3C2(COC4=C3C=CC(=C4)O)O)OC)C
Mol Log P
3.623200000000003
In Ch Ikey
ZHPYEBFYLDGZKF-LEWJYISDSA-N
Num Hdonors
2
Drug Likeness
0.824
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C
Canonical Smiles
CC(=CCC1=C(C=CC2=C1OC3C2(COC4=C3C=CC(=C4)O)O)OC)C
Herb Alias Names
74515-47-2Erythrabyssin ICrystacarpin(6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diolCHEBI:3917CHEMBL454849Erythrabissin I6H-Benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-6H-Benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-
Molecular Weight
354.150
Molecular Weight
354.4 g/mol
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.405
Quantitative Estimate Of Drug Likeness（Qed）
0.824