ITCMDBv1
IngredientID 39968

(1s,2r,4as,6ar,6as,6br,8ar,12ar,14bs)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C30H46O3

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Herb: 8Ingredient: 1Target: 20Links: 32
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39968
Core Entity Id
78394
Source Entity Count
1
Preferred Name
(1s,2r,4as,6ar,6as,6br,8ar,12ar,14bs)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Name En
Pubchem Id
9890209
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C(=O)O
Molecular Formula
C30H46O3
Molecular Weight
454.6950
Inchikey
MUCRYNWJQNHDJH-OADIDDRXSA-N
Inchi
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/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(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Cas Id
6246-46-4
Ob Score
16.7020
Mol Logp
7.2977
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.4230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(1S,2R,4As,6Ar,6As,6Br,8Ar,12Ar,14Bs)-1,2,6A,6B,9,9,12A-Heptamethyl-10-Oxo-1,2,3,4,5,6,6A,7,8,8A,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,2r,4as,6ar,6as,6br,8ar,12ar,14bs)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2r,4as,6ar,6as,6br,8ar,12ar,14bs)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-keto-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(5beta)-3-oxours-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5beta)-3-oxours-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxo-12-ursen-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Oxo-12-ursen-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxours-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxours-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6246-46-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6246-46-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL487887
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487887
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
多穗破布木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO SUI PO BU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyspike Cordia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ursonicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-keto-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(5beta)-3-oxours-12-en-28-oic acid3-Oxo-12-ursen-28-oic acid3-Oxours-12-en-28-oic acid6246-46-4CHEMBL487887UrsonateUrsonic acid多穗破布木DUO SUI PO BU MUManyspike Cordia*ursonicacid

Cross References

Trusted external identifiers retained for this final record.

Cas
6246-46-4
Herb
HBIN003203HBIN047621
Npass
NPC274050
Tcmid
222562437324083
Tcmsp
MOL008032
Sym Map
SMIT09369SMIT18519
Pub Chem
989020912931692113893949
Tcmbank
TCMBANKIN026210TCMBANKIN042906
Etcm Ingredient
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidUrsonic acid
Itcmdb Generated
ITX-INGREDIENT-4626FDAB126FITX-INGREDIENT-CDA7B3FB7EA0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1
Mol Wt
454.6950000000002
Cas Id
6246-46-4
Mol Log P
7.297700000000008
Version
v1,v2
In Ch Ikey
MUCRYNWJQNHDJH-OADIDDRXSA-N
Ob Score
16.70216.70244316.70244306
Suppress
0
Tcm Name
多穗破布木
Tcm Name2
DUO SUI PO BU MU
Mol2 Path
/TCM_database/2007_3d_all/22272.mol2
Reference
4106, 4163, 5254
Num Hdonors
1
Tcm Name En
Manyspike Cordia*
Drug Likeness
0.423
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Molecule Weight
454.76
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C(=O)O
Herb Alias Names
Ursonic acid6246-46-43-Oxours-12-en-28-oic acid3-Oxo-urs-12-en-28-oic acidCHEMBL487887(5beta)-3-oxours-12-en-28-oic acid3-Oxo-12-ursen-28-oic acidUrsonateUrsonic acid?
Molecular Weight
454.340
Molecular Weight
454.68
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.472
Quantitative Estimate Of Drug Likeness（Qed）
0.423