Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18133
- Core Entity Id
- 23331
- Source Entity Count
- 1
- Preferred Name
- Entagenic acid
- Name En
- Pubchem Id
- 21594206
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)O)C)C(=O)O)C
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- BUOLSBLQAQNNJC-ROVCOPEHSA-N
- Inchi
- InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29-,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)O)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1752
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Entagenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Entagenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Entagenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
entagenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2235397
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2235397
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2974825
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2974825
Role
alias
Source
itcmdb_public
Preferred
No
Name
entagenicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidCHEMBL2235397SCHEMBL2974825entagenicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025179
Npass
NPC29765
Tcmid
258096810
Pub Chem
21594206
Tcmbank
TCMBANKIN025104
Etcm Ingredient
Entagenic acid
Itcmdb Generated
ITX-INGREDIENT-55782F49D52A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29-,30+/m0/s1
Mol Wt
488.7090000000003
Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)O)C)C(=O)O)C
Mol Log P
5.175200000000006
In Ch Ikey
BUOLSBLQAQNNJC-ROVCOPEHSA-N
Num Hdonors
4
Drug Likeness
0.382
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)O)C)C)(C)C)O
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)O)C)C(=O)O)C
Herb Alias Names
SCHEMBL2974825CHEMBL2235397(4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Weight
488.350
Molecular Weight
488.7 g/mol
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.636
Quantitative Estimate Of Drug Likeness（Qed）
0.382