ITCMDBv1
IngredientID 39843

(1r,2r,4as,6ar,6as,6br,8s,8ar,10s,12ar,14bs)-1,8,10-trihydroxy-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

C30H48O5

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Herb: 1Ingredient: 1Target: 15Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39843
Core Entity Id
76967
Source Entity Count
1
Preferred Name
(1r,2r,4as,6ar,6as,6br,8s,8ar,10s,12ar,14bs)-1,8,10-trihydroxy-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
Name En
Pubchem Id
21672636
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1(C)O)C)C(=O)O
Molecular Formula
C30H48O5
Molecular Weight
488.7090
Inchikey
JPGOJQJBPLCRQP-RLLACWQESA-N
Inchi
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Cas Id
Ob Score
27.8060
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
(1R,2R,4As,6Ar,6As,6Br,8S,8Ar,10S,12Ar,14Bs)-1,8,10-Trihydroxy-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
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,4As,6Ar,6As,6Br,8S,8Ar,10S,12Ar,14Bs)-1,8,10-Trihydroxy-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
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-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
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R,4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-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
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2r,4as,6ar,6as,6br,8s,8ar,10s,12ar,14bs)-1,8,10-trihydroxy-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
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,2r,4as,6ar,6as,6br,8s,8ar,10s,12ar,14bs)-1,8,10-trihydroxy-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
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3I(2),6I+/-)-3,6,19-Trihydroxyurs-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),6I+/-)-3,6,19-Trihydroxyurs-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
130289-31-5
Role
alias
Source
HERB_v2
Preferred
No
Name
130289-31-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001250117
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001250117
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 3,6,19-trihydroxy-, (3beta,6alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 3,6,19-trihydroxy-, (3beta,6alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6,19-trihydroxy-12-ursen-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(3I(2),6I+/-)-3,6,19-Trihydroxyurs-12-en-28-oic acid130289-31-5DTXSID001250117Urs-12-en-28-oic acid, 3,6,19-trihydroxy-, (3beta,6alpha)-3,6,19-trihydroxy-12-ursen-28-oic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
130289-31-5
Herb
HBIN003043HBIN007686
Tcmsp
MOL012571
Sym Map
SMIT13315
Tcm Id
8247
Pub Chem
21672636
Tcmbank
TCMBANKIN015674TCMBANKIN025928
Etcm Ingredient
(1R,2R,4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-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
Itcmdb Generated
ITX-INGREDIENT-E8C0652A39B4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1
Mol Wt
488.7090000000002
Mol Log P
5.175200000000006
Version
v1,v2
In Ch Ikey
JPGOJQJBPLCRQP-RLLACWQESA-N
Ob Score
27.80627.8060948627.806095
Suppress
0
Num Hdonors
4
Drug Likeness
0.382
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Molecule Weight
488.78
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1(C)O)C)C(=O)O
Herb Alias Names
130289-31-5Urs-12-en-28-oic acid, 3,6,19-trihydroxy-, (3beta,6alpha)-DTXSID001250117(3I(2),6I+/-)-3,6,19-Trihydroxyurs-12-en-28-oic acid
Molecular Weight
488.350
Molecular Weight
488.78
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.466
Quantitative Estimate Of Drug Likeness（Qed）
0.382