Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9363
- Core Entity Id
- 13574
- Source Entity Count
- 1
- Preferred Name
- Acanthokoreoicacid a
- Name En
- Pubchem Id
- 10914619
- Smiles Canonical
- CC1(CCC2(C(C1)C(=O)CC3C2(CCCC3(C)C(=O)O)C)O)C=C
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- QWUJSFMPRYDMES-LBDOQNLRSA-N
- Inchi
- InChI=1S/C20H30O4/c1-5-17(2)9-10-20(24)13(12-17)14(21)11-15-18(3,16(22)23)7-6-8-19(15,20)4/h5,13,15,24H,1,6-12H2,2-4H3,(H,22,23)/t13-,15?,17+,18+,19+,20+/m0/s1
- Isomeric Smiles
- C[C@]1(CC[C@]2([C@@H](C1)C(=O)CC3[C@]2(CCC[C@@]3(C)C(=O)O)C)O)C=C
- Cas Id
- Ob Score
- Mol Logp
- 3.5800
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acanthokoreoic acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acanthokoreoicacid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acanthokoreoicacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acanthokoreoicacid a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4AR,4BR,7R,8ar,10as)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-tetradecahydrophenanthrene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4AR,4BR,7R,8ar,10as)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-tetradecahydrophenanthrene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
616895-25-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
616895-25-1
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50184546
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50184546
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL207043
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL207043
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60904934
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60904934
Role
alias
Source
itcmdb_public
Preferred
No
Name
acanthokoreoic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
acanthokoreoic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Acanthokoreoic acid A(1R,4AR,4BR,7R,8ar,10as)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-tetradecahydrophenanthrene-1-carboxylate(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid616895-25-1BDBM50184546CHEMBL207043DTXSID60904934
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014344
Npass
NPC224345
Tcmid
82
Pub Chem
10914619
Tcmbank
TCMBANKIN003046
Etcm Ingredient
Acanthokoreoic acid A
Itcmdb Generated
ITX-INGREDIENT-45DFBD108CD3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O4/c1-5-17(2)9-10-20(24)13(12-17)14(21)11-15-18(3,16(22)23)7-6-8-19(15,20)4/h5,13,15,24H,1,6-12H2,2-4H3,(H,22,23)/t13-,15?,17+,18+,19+,20+/m0/s1
Mol Wt
334.456
Smiles
CC1(CCC2(C(C1)C(=O)CC3C2(CCCC3(C)C(=O)O)C)O)C=C
Mol Log P
3.580000000000002
In Ch Ikey
QWUJSFMPRYDMES-LBDOQNLRSA-N
Num Hdonors
2
Drug Likeness
0.757
Num Hacceptors
3
Isomeric Smiles
C[C@]1(CC[C@]2([C@@H](C1)C(=O)CC3[C@]2(CCC[C@@]3(C)C(=O)O)C)O)C=C
Canonical Smiles
CC1(CCC2(C(C1)C(=O)CC3C2(CCCC3(C)C(=O)O)C)O)C=C
Herb Alias Names
acanthokoreoic acid ACHEMBL207043616895-25-1(1R,4aR,4bR,7R,8aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-3,4,5,6,8,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylic acidDTXSID60904934BDBM50184546(1R,4AR,4BR,7R,8ar,10as)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-9-oxo-tetradecahydrophenanthrene-1-carboxylate
Molecular Weight
334.210
Molecular Weight
334.4 g/mol
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.058
Quantitative Estimate Of Drug Likeness（Qed）
0.757