ITCMDBv1
IngredientID 5826

(4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-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

C30H48O5

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Herb: 1Ingredient: 1Target: 11Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5826
Core Entity Id
9663
Source Entity Count
1
Preferred Name
(4ar,5r,6ar,6as,6br,8ar,10r,11s,12ar,14bs)-5,10,11-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
Name En
(4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-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
Pubchem Id
20055767
Smiles Canonical
CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)O)C
Molecular Formula
C30H48O5
Molecular Weight
488.7090
Inchikey
MVSZSNURWVQAIV-PTRZIVABSA-N
Inchi
InChI=1S/C30H48O5/c1-25(2)12-13-30(24(34)35)18(14-25)17-8-9-21-27(5)15-19(31)23(33)26(3,4)20(27)10-11-28(21,6)29(17,7)16-22(30)32/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]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C
Cas Id
Ob Score
18.1020
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
(4Ar,5R,6Ar,6As,6Br,8Ar,10R,11S,12Ar,14Bs)-5,10,11-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
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4Ar,5R,6Ar,6As,6Br,8Ar,10R,11S,12Ar,14Bs)-5,10,11-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
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-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
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-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
preferred
Source
TCMBank
Preferred
Yes
Name
(4ar,5r,6ar,6as,6br,8ar,10r,11s,12ar,14bs)-5,10,11-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
preferred
Source
HERB_v2
Preferred
Yes
Name
(4ar,5r,6ar,6as,6br,8ar,10r,11s,12ar,14bs)-5,10,11-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
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL1050015
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1050015
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

SCHEMBL1050015

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010227
Tcmsp
MOL010441
Sym Map
SMIT11492
Pub Chem
20055767
Tcmbank
TCMBANKIN025989
Etcm Ingredient
(4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-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
Itcmdb Generated
ITX-INGREDIENT-A442EA4B04D7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H48O5/c1-25(2)12-13-30(24(34)35)18(14-25)17-8-9-21-27(5)15-19(31)23(33)26(3,4)20(27)10-11-28(21,6)29(17,7)16-22(30)32/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
488.7090000000002
Mol Log P
5.175200000000006
Version
v1,v2
In Ch Ikey
MVSZSNURWVQAIV-PTRZIVABSA-N
Ob Score
18.10218.10214318.10214336
Suppress
0
Num Hdonors
4
Drug Likeness
0.382
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O)O)C
Molecule Weight
488.78
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C)C(=O)O)C
Herb Alias Names
SCHEMBL1050015
Molecular Weight
488.350
Molecular Weight
488.78
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.622
Quantitative Estimate Of Drug Likeness（Qed）
0.382