Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10971
- Core Entity Id
- 15359
- Source Entity Count
- 1
- Preferred Name
- Antiarigenin
- Name En
- Antiarigenin
- Pubchem Id
- 11875953
- Smiles Canonical
- CC12C(CCC1(C3CCC4(CC(CCC4(C3CC2O)C=O)O)O)O)C5=CC(=O)OC5
- Molecular Formula
- C23H32O7
- Molecular Weight
- 420.5020
- Inchikey
- FMCCZSFBYFYVDN-XSGAPQDKSA-N
- Inchi
- InChI=1S/C23H32O7/c1-20-15(13-8-19(27)30-11-13)4-7-23(20,29)16-3-6-22(28)10-14(25)2-5-21(22,12-24)17(16)9-18(20)26/h8,12,14-18,25-26,28-29H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20-,21-,22-,23-/m0/s1
- Isomeric Smiles
- C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3C[C@H]2O)C=O)O)O)O)C5=CC(=O)OC5
- Cas Id
- Ob Score
- Mol Logp
- 0.8690
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Antiarigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antiarigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Antiarigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Antiarigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
见血封喉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN XUE FENG HOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Antiaris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-beta,5,12-beta,14-Tetrahydroxy-19-oxo-5-beta-card-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
3-beta,5,12-beta,14-Tetrahydroxy-19-oxo-5-beta-card-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-18-00-03417 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-18-00-03417 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,12-beta,14-TETRAHYDROXY-19-OXO-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,12-beta,14-TETRAHYDROXY-19-OXO-
Role
alias
Source
itcmdb_public
Preferred
No
Name
749-72-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
749-72-4
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0061056
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0061056
Role
alias
Source
HERB_v2
Preferred
No
Name
Card-20(22)-enolide, 3,5,12,14-tetrahydroxy-19-oxo-, (3-beta,5-beta,12-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Card-20(22)-enolide, 3,5,12,14-tetrahydroxy-19-oxo-, (3-beta,5-beta,12-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
见血封喉JIAN XUE FENG HOUCommon Antiaris3-beta,5,12-beta,14-Tetrahydroxy-19-oxo-5-beta-card-20(22)-enolide4-18-00-03417 (Beilstein Handbook Reference)5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,12-beta,14-TETRAHYDROXY-19-OXO-749-72-4BRN 0061056Card-20(22)-enolide, 3,5,12,14-tetrahydroxy-19-oxo-, (3-beta,5-beta,12-beta)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016303
Tcmid
1375
Pub Chem
11875953
Tcmbank
TCMBANKIN050301
Etcm Ingredient
Antiarigenin
Itcmdb Generated
ITX-INGREDIENT-6D44C9392C85
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H32O7/c1-20-15(13-8-19(27)30-11-13)4-7-23(20,29)16-3-6-22(28)10-14(25)2-5-21(22,12-24)17(16)9-18(20)26/h8,12,14-18,25-26,28-29H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20-,21-,22-,23-/m0/s1
Mol Wt
420.5020000000001
Mol Log P
0.8689999999999998
In Ch Ikey
FMCCZSFBYFYVDN-XSGAPQDKSA-N
Tcm Name
见血封喉
Tcm Name2
JIAN XUE FENG HOU
Mol2 Path
/TCM_database/2007_3d_all/01375.mol2
Reference
660
Num Hdonors
4
Tcm Name En
Common Antiaris
Drug Likeness
0.386
Num Hacceptors
7
Isomeric Smiles
C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3C[C@H]2O)C=O)O)O)O)C5=CC(=O)OC5
Canonical Smiles
CC12C(CCC1(C3CCC4(CC(CCC4(C3CC2O)C=O)O)O)O)C5=CC(=O)OC5
Herb Alias Names
749-72-4BRN 00610564-18-00-03417 (Beilstein Handbook Reference)3-beta,5,12-beta,14-Tetrahydroxy-19-oxo-5-beta-card-20(22)-enolideCard-20(22)-enolide, 3,5,12,14-tetrahydroxy-19-oxo-, (3-beta,5-beta,12-beta)-5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,12-beta,14-TETRAHYDROXY-19-OXO-
Molecular Weight
420.210
Molecular Weight
420.5 g/mol
Molecular Formula
C23H32O7
Molecular Formula
C23H32O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.461