Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16761
- Core Entity Id
- 21800
- Source Entity Count
- 1
- Preferred Name
- Deoxyoleanolic acid
- Name En
- Pubchem Id
- 619168
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- MXEMKMNFLXVQBW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H48O2/c1-25(2)15-17-30(24(31)32)18-16-28(6)20(21(30)19-25)9-10-23-27(5)13-8-12-26(3,4)22(27)11-14-29(23,28)7/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)
- Isomeric Smiles
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1)C)C(=O)O)C
- Cas Id
- Ob Score
- 17.7898
- Mol Logp
- 8.2628
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deoxyoleanolic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Deoxyoleanolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxyoleanolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxyoleanolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deoxyoleanolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
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
alias
Source
SymMap_v2
Preferred
No
Name
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
alias
Source
TCMBank
Preferred
No
Name
AC1LDIL3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LDIL3
Role
alias
Source
SymMap_v2
Preferred
No
Name
Deoxyoleanolic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
Deoxyoleanolic acid
Role
alias
Source
TCMBank
Preferred
No
Name
MXEMKMNFLXVQBW-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MXEMKMNFLXVQBW-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MXEMKMNFLXVQBW-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
MXEMKMNFLXVQBW-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
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 acidAC1LDIL3MXEMKMNFLXVQBW-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023386
Npass
NPC201682
Tcmid
23661
Tcmsp
MOL011859
Sym Map
SMIT00823
Tcm Id
4995
Pub Chem
619168
Tcmbank
TCMBANKIN022405
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O2/c1-25(2)15-17-30(24(31)32)18-16-28(6)20(21(30)19-25)9-10-23-27(5)13-8-12-26(3,4)22(27)11-14-29(23,28)7/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)
Mol Wt
440.7120000000003
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1)C)C(=O)O)C
Mol Log P
8.262800000000006
Version
v1,v2
In Ch Ikey
MXEMKMNFLXVQBW-UHFFFAOYSA-N
Ob Score
17.78975617.7897563517.79
Suppress
0
Num Hdonors
1
Drug Likeness
0.417
Num Hacceptors
1
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1)C)C(=O)O)C
Molecule Weight
440.78
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCCC5(C)C)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
MXEMKMNFLXVQBW-UHFFFAOYSA-N
Molecular Weight
440.7 g/mol
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
1