Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4201
- Core Entity Id
- 7856
- Source Entity Count
- 1
- Preferred Name
- Pomolic acid acetate
- Name En
- Pubchem Id
- 457300
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC
- Molecular Formula
- C31H50O4
- Molecular Weight
- 486.7370
- Inchikey
- KVKFKYPXEAKDHI-VCZXUFQISA-N
- Inchi
- InChI=1S/C31H50O4/c1-19-11-16-31(25(33)35-8)18-17-28(5)20(24(31)30(19,7)34)9-10-22-27(4)14-13-23(32)26(2,3)21(27)12-15-29(22,28)6/h9,19,21-24,32,34H,10-18H2,1-8H3/t19-,21+,22-,23+,24-,27+,28-,29-,30-,31+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC
- Cas Id
- 35286-61-4
- Ob Score
- 17.0040
- Mol Logp
- 6.2928
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pomolic Acid Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3beta-o-(beta-d-xylopyranosyl)pomolic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta-o-(beta-d-xylopyranosyl)pomolic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pomolic Acid Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pomolic acid acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pomolic acid acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pomolic acid acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pomolic acid acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
14511-72-9
Role
alias
Source
HERB_v2
Preferred
No
Name
14511-72-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-010229
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl benthamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl benthamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3beta-o-(beta-d-xylopyranosyl)pomolic acid methyl ester(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid methyl ester14511-72-9AIDS-010229Methyl benthamatemethyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
35286-61-4
Herb
HBIN008324HBIN040530
Tcmsp
MOL007995MOL007996
Sym Map
SMIT09334SMIT09335
Pub Chem
457300
Tcmbank
TCMBANKIN001564
Etcm Ingredient
Pomolic acid acetate
Itcmdb Generated
ITX-INGREDIENT-BCABD7F029C4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H50O4/c1-19-11-16-31(25(33)35-8)18-17-28(5)20(24(31)30(19,7)34)9-10-22-27(4)14-13-23(32)26(2,3)21(27)12-15-29(22,28)6/h9,19,21-24,32,34H,10-18H2,1-8H3/t19-,21+,22-,23+,24-,27+,28-,29-,30-,31+/m1/s1
Mol Wt
486.7370000000003
Cas Id
35286-61-4
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC
Mol Log P
6.292800000000009
Version
v1,v2
In Ch Ikey
KVKFKYPXEAKDHI-VCZXUFQISA-N
Ob Score
17.00432.29532.2953532.29535033
Suppress
0
Num Hdonors
2
Drug Likeness
0.337
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC
Molecule Weight
486.81
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC
Molecular Weight
486.370
Molecular Weight
618.84
Molecular Formula
C31H50O4
Molecular Formula
C36H58O8
Molecular Formula
C31H50O4C36H58O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.650
Quantitative Estimate Of Drug Likeness（Qed）
0.337