ITCMDBv1
IngredientID 3935

3beta,19alpha-dihydroxy-6-oxo-urs-12-en-23-al-28-oicacid

C30H44O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3935
Core Entity Id
7561
Source Entity Count
1
Preferred Name
3beta,19alpha-dihydroxy-6-oxo-urs-12-en-23-al-28-oicacid
Name En
Pubchem Id
15460490
Smiles Canonical
CC1CCC2(CCC3(C(=CCC4C3(CC(=O)C5C4(CCC(C5(C)C=O)O)C)C)C2C1(C)O)C)C(=O)O
Molecular Formula
C30H44O6
Molecular Weight
500.6760
Inchikey
BHHKBYFDFSIXJN-WQMBMQKBSA-N
Inchi
InChI=1S/C30H44O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,20-23,33,36H,8-15H2,1-6H3,(H,34,35)/t17-,20-,21+,22-,23-,25-,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(CC(=O)[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Cas Id
Ob Score
Mol Logp
4.5624
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.3780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3beta,19alpha-dihydroxy-6-oxo-urs-12-en-23-al-28-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,19alpha-dihydroxy-6-oxo-urs-12-en-23-al-28-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-8-oxo-3,4,5,6,6a,7,8a,10,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-8-oxo-3,4,5,6,6a,7,8a,10,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
261768-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
261768-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3
Role
alias
Source
HERB_v2
Preferred
No
Name
3,19-Dihydroxy-6,23-dioxo-12-ursen-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,19-Dihydroxy-6,23-dioxo-12-ursen-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3|A, 19|A-Dihydroxy-6-oxo-urs-12-en-23-al-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
A, 19
Role
alias
Source
HERB_v2
Preferred
No
Name
A-Dihydroxy-6-oxo-urs-12-en-23-al-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962261
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962261
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0017435
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0017435
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9676
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9676
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1760
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1760
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 3,19-dihydroxy-6,23-dioxo-, (3beta,4alpha)- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 3,19-dihydroxy-6,23-dioxo-, (3beta,4alpha)- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid,3,19-dihydroxy-6,23-dioxo-,(3beta,4alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid,3,19-dihydroxy-6,23-dioxo-,(3beta,4alpha)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-8-oxo-3,4,5,6,6a,7,8a,10,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid261768-88-133,19-Dihydroxy-6,23-dioxo-12-ursen-28-oic acid3|A, 19|A-Dihydroxy-6-oxo-urs-12-en-23-al-28-oic acidA, 19A-Dihydroxy-6-oxo-urs-12-en-23-al-28-oic acidAKOS032962261CS-0017435FS-9676HY-N1760Urs-12-en-28-oic acid, 3,19-dihydroxy-6,23-dioxo-, (3beta,4alpha)- (9CI)Urs-12-en-28-oic acid,3,19-dihydroxy-6,23-dioxo-,(3beta,4alpha)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008042
Tcmid
6068
Pub Chem
15460490

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H44O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,20-23,33,36H,8-15H2,1-6H3,(H,34,35)/t17-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
Mol Wt
500.6760000000003
Mol Log P
4.562400000000004
In Ch Ikey
BHHKBYFDFSIXJN-WQMBMQKBSA-N
Num Hdonors
3
Drug Likeness
0.378
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CC(=O)C5C4(CCC(C5(C)C=O)O)C)C)C2C1(C)O)C)C(=O)O
Herb Alias Names
3,19-Dihydroxy-6,23-dioxo-12-ursen-28-oic acid261768-88-1(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-8-oxo-3,4,5,6,6a,7,8a,10,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid3|A, 19|A-Dihydroxy-6-oxo-urs-12-en-23-al-28-oic acidUrs-12-en-28-oic acid,3,19-dihydroxy-6,23-dioxo-,(3beta,4alpha)-HY-N1760AKOS032962261FS-9676CS-0017435Urs-12-en-28-oic acid, 3,19-dihydroxy-6,23-dioxo-, (3beta,4alpha)- (9CI)
Molecular Formula
C30H44O6
Num Rotatable Bonds
2