ITCMDBv1
IngredientID 497

2,3-dihydroxy-12-oleanene-23,28,30-trioic acid; (2beta,3beta)-form,23,28-di-me ester

C32H48O8

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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
497
Core Entity Id
3746
Source Entity Count
1
Preferred Name
2,3-dihydroxy-12-oleanene-23,28,30-trioic acid; (2beta,3beta)-form,23,28-di-me ester
Name En
Pubchem Id
10052734
Smiles Canonical
CC(=O)OC1CCC2(C(C1(C)CO)CCC3(C2C(CC4(C3=CCC5(C4CC(CC5)(C)C)C(=O)O)C)O)C)C
Molecular Formula
C32H48O8
Molecular Weight
530.7460
Inchikey
JJFCAFYUQNMBBV-FWERRNHCSA-N
Inchi
InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/t20-,22-,23+,24+,25+,28+,29+,30-,31+,32-/m1/s1
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]3([C@@H]2[C@@H](C[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)O)C)C
Cas Id
130756-02-4
Ob Score
17.8380
Mol Logp
5.7476
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.3170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(4As,6Ar,6Br,8Ar,9R,10S,12As,13R,14As,14Bs)-10-Acetoxy-13-Hydroxy-2,2,6B,9,12A,14A-Hexamethyl-9-Methylol-1,3,4,5,6A,7,8,8A,10,11,12,13,14,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4As,6Ar,6Br,8Ar,9R,10S,12As,13R,14As,14Bs)-10-Acetoxy-13-Hydroxy-2,2,6B,9,12A,14A-Hexamethyl-9-Methylol-1,3,4,5,6A,7,8,8A,10,11,12,13,14,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetoxy-13-hydroxy-2,2,6b,9,12a,14a-hexamethyl-9-methylol-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4as,6ar,6br,8ar,9r,10s,12as,13r,14as,14bs)-10-acetoxy-13-hydroxy-2,2,6b,9,12a,14a-hexamethyl-9-methylol-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4as,6ar,6br,8ar,9r,10s,12as,13r,14as,14bs)-10-acetoxy-13-hydroxy-2,2,6b,9,12a,14a-hexamethyl-9-methylol-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dihydroxy-12-oleanene-23,28,30-trioic acid; (2beta,3beta)-form,23,28-di-me ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dihydroxy-12-oleanene-23,28,30-trioic acid; (2beta,3beta)-form,23,28-di-me ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetoxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4As,6Ar,6Br,8Ar,9R,10S,12As,13R,14As,14Bs)-10-Acetoxy-13-Hydroxy-2,2,6B,9,12A,14A-Hexamethyl-9-Methylol-1,3,4,5,6A,7,8,8A,10,11,12,13,14,14B-Tetradecahydropicene-4A-Carboxylic Acid(4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetoxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
130756-02-4
Herb
HBIN004034HBIN010244
Tcmsp
MOL003838
Sym Map
SMIT05853
Tcm Id
8944
Pub Chem
10052734
Tcmbank
TCMBANKIN031741

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/t20-,22-,23+,24+,25+,28+,29+,30-,31+,32-/m1/s1
Mol Wt
530.7460000000003
Cas Id
130756-02-4
Mol Log P
5.747600000000006
Version
v1,v2
In Ch Ikey
JJFCAFYUQNMBBV-FWERRNHCSA-N
Ob Score
17.83817.8381577417.838158
Suppress
0
Num Hdonors
3
Drug Likeness
0.317
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]3([C@@H]2[C@@H](C[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)O)C)C
Molecule Weight
530.82
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)CO)CCC3(C2C(CC4(C3=CCC5(C4CC(CC5)(C)C)C(=O)O)C)O)C)C
Molecular Weight
560.72
Molecular Formula
C32H48O8
Molecular Formula
C32H48O8C32H50O6
Num Rotatable Bonds
3