Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11862
- Core Entity Id
- 16352
- Source Entity Count
- 1
- Preferred Name
- Auxin b
- Name En
- Pubchem Id
- 103739
- Smiles Canonical
- CCC(C)C1CC(C(=C1)C(CC(=O)CC(=O)O)O)C(C)CC
- Molecular Formula
- C18H30O4
- Molecular Weight
- 310.4340
- Inchikey
- MQETZQLZTJUQHR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)
- Isomeric Smiles
- CCC(C)C1CC(C(=C1)C(CC(=O)CC(=O)O)O)C(C)CC
- Cas Id
- Ob Score
- Mol Logp
- 3.4359
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Auxin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Auxin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
auxin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-(3,5-Di-sec-butylcyclopent-1-enyl)-5-hydroxy-3-oxovaleric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3,5-Di-sec-butylcyclopent-1-enyl)-5-hydroxy-3-oxovaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-5-hydroxy-3-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-5-hydroxy-3-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
53109-18-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
53109-18-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:171925
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:171925
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60967640
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60967640
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 258-369-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 258-369-0
Role
alias
Source
HERB_v2
Preferred
No
Name
MQETZQLZTJUQHR-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MQETZQLZTJUQHR-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00057269
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00057269
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11518170
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11518170
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-(3,5-Di-sec-butylcyclopent-1-enyl)-5-hydroxy-3-oxovaleric acid5-[3,5-di(butan-2-yl)cyclopenten-1-yl]-5-hydroxy-3-oxopentanoic acid53109-18-5CHEBI:171925DTXSID60967640EINECS 258-369-0MQETZQLZTJUQHR-UHFFFAOYSA-NNS00057269SCHEMBL11518170
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017392
Tcmid
2028
Pub Chem
103739
Tcmbank
TCMBANKIN040744
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22)
Mol Wt
310.434
Smiles
CCC(C)C1CC(C(=C1)C(CC(=O)CC(=O)O)O)C(C)CC
Mol Log P
3.435900000000002
In Ch Ikey
MQETZQLZTJUQHR-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02028.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.505
Num Hacceptors
3
Isomeric Smiles
CCC(C)C1CC(C(=C1)C(CC(=O)CC(=O)O)O)C(C)CC
Canonical Smiles
CCC(C)C1CC(C(=C1)C(CC(=O)CC(=O)O)O)C(C)CC
Herb Alias Names
53109-18-55-(3,5-Di-sec-butylcyclopent-1-enyl)-5-hydroxy-3-oxovaleric acidEINECS 258-369-05-[3,5-di(butan-2-yl)cyclopenten-1-yl]-5-hydroxy-3-oxopentanoic acidSCHEMBL11518170DTXSID60967640CHEBI:171925MQETZQLZTJUQHR-UHFFFAOYSA-NNS00057269
Molecular Weight
310.4 g/mol
Molecular Formula
C18H30O4
Molecular Formula
C18H30O4
Num Rotatable Bonds
9