ITCMDBv1
IngredientID 9314

Acanthoicacid

C20H30O2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Reference: 1Target: 6Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9314
Core Entity Id
13519
Source Entity Count
1
Preferred Name
Acanthoicacid
Name En
Pubchem Id
9861219
Smiles Canonical
CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O
Molecular Formula
C20H30O2
Molecular Weight
302.4580
Inchikey
TVHDZSRRHQKNEZ-BDAJPOSXSA-N
Inchi
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,9,14,16H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14?,16?,18-,19-,20+/m0/s1
Isomeric Smiles
C[C@@]12CCC[C@@](C1CCC3C2=CC[C@](C3)(C)C=C)(C)C(=O)O
Cas Id
Ob Score
Mol Logp
5.2062
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.7110
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Acanthoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acanthoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acanthoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acanthoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
朝鲜五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Acanthopanax*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,4aR,7S)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthrene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4aR,7S)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthrene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50097211
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50097211
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL152325
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL152325
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12450150
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12450150
Role
alias
Source
HERB_v2
Preferred
No
Name
TVHDZSRRHQKNEZ-BDAJPOSXSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
TVHDZSRRHQKNEZ-BDAJPOSXSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
acanthoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
acanthoic acid
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Acanthoic acid朝鲜五加CHAO XIAN WU JIAKorean Acanthopanax*(1R,4aR,7S)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthrene-1-carboxylic acid(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acidBDBM50097211CHEMBL152325SCHEMBL12450150TVHDZSRRHQKNEZ-BDAJPOSXSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014341
Npass
NPC251970
Tcmid
79
Pub Chem
9861219
Tcmbank
TCMBANKIN018989TCMBANKIN028177
Etcm Ingredient
Acanthoic acid
Itcmdb Generated
ITX-INGREDIENT-23960EB2FCA7ITX-INGREDIENT-6D45EAF94931

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,9,14,16H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14?,16?,18-,19-,20+/m0/s1
Mol Wt
302.458
Smiles
CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O
Mol Log P
5.206200000000004
In Ch Ikey
TVHDZSRRHQKNEZ-BDAJPOSXSA-N
Tcm Name
朝鲜五加
Tcm Name2
CHAO XIAN WU JIA
Mol2 Path
/TCM_database/2007_3d_all/00079.mol2
Reference
4346
Num Hdonors
1
Tcm Name En
Korean Acanthopanax*
Drug Likeness
0.711
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CCC[C@@](C1CCC3C2=CC[C@](C3)(C)C=C)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)O
Herb Alias Names
acanthoic acidCHEMBL152325(1R,4aR,7S)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthrene-1-carboxylic acidSCHEMBL12450150TVHDZSRRHQKNEZ-BDAJPOSXSA-NBDBM50097211(1R,4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Molecular Weight
302.220
Molecular Weight
302.5 g/mol
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.233
Quantitative Estimate Of Drug Likeness（Qed）
0.711