ITCMDBv1
IngredientID 2954

3,11-dioxo-olean-12-ene

C30H46O2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2954
Core Entity Id
6472
Source Entity Count
1
Preferred Name
3,11-dioxo-olean-12-ene
Name En
Pubchem Id
14287354
Smiles Canonical
CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
Molecular Formula
C30H46O2
Molecular Weight
438.6960
Inchikey
XQIVDOSRZQSWFL-QKMNFNRLSA-N
Inchi
InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22,24H,9-16,18H2,1-8H3/t20-,22-,24+,27+,28-,29+,30+/m0/s1
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C
Cas Id
Ob Score
Mol Logp
7.5561
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.3910
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3,11-Dioxo-olean-12-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,11-dioxo-olean-12-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,11-dioxo-olean-12-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
四川清风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SI CHUAN QING FENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Szechwan Sabia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Oleanen-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Oleanen-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2935-32-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2935-32-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762142
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762142
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL468665
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL468665
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023362
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023362
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201313743
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201313743
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9724
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9724
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3147
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3147
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-ene-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-ene-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

四川清风藤SI CHUAN QING FENG TENGSzechwan Sabia(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione12-Oleanen-3,11-dione2935-32-2AKOS040762142CHEMBL468665CS-0023362DTXSID201313743FS-9724HY-N3147Olean-12-ene-3,11-dione

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006910
Npass
NPC190035
Tcmid
64746476
Pub Chem
14287354
Tcmbank
TCMBANKIN035010
Itcmdb Generated
ITX-INGREDIENT-A42BAEBD2C44

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22,24H,9-16,18H2,1-8H3/t20-,22-,24+,27+,28-,29+,30+/m0/s1
Mol Wt
438.6960000000003
Mol Log P
7.55610000000001
In Ch Ikey
XQIVDOSRZQSWFL-QKMNFNRLSA-N
Tcm Name
四川清风藤
Tcm Name2
SI CHUAN QING FENG TENG
Mol2 Path
/TCM_database/2007_3d_all/06475.mol2
Reference
4883
Num Hdonors
0
Tcm Name En
Szechwan Sabia
Drug Likeness
0.391
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
Herb Alias Names
Olean-12-ene-3,11-dione2935-32-2(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione12-Oleanen-3,11-dioneCHEMBL468665DTXSID201313743HY-N3147AKOS040762142FS-9724CS-0023362
Molecular Formula
C30H46O2
Num Rotatable Bonds
0