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
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32141
- Core Entity Id
- 38914
- Source Entity Count
- 1
- Preferred Name
- Rupestonic acid
- Name En
- Pubchem Id
- 138108043
- Smiles Canonical
- CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- ZFHSKBJBODQVBX-AXTRIDKLSA-N
- Inchi
- InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,12-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9689
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rupestonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rupestonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rupestonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rupestonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-((5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-2-oxo-,[5R-(5a,8a,8ab)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-2-oxo-,[5R-(5a,8a,8ab)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
83161-56-2
Role
alias
Source
HERB_v2
Preferred
No
Name
83161-56-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1956398
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1956398
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001667
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001667
Role
alias
Source
HERB_v2
Preferred
No
Name
Pechueloic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pechueloic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rupestonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rupestonate
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13250880
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13250880
Role
alias
Source
itcmdb_public
Preferred
No
Name
rupestonicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-((5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enoic acid2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-2-oxo-,[5R-(5a,8a,8ab)]-83161-56-2CHEMBL1956398MEGxp0_001667Pechueloic AcidRupestonateSCHEMBL13250880rupestonicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042637
Tcmid
1905325354
Pub Chem
13810804324094149
Tcmbank
TCMBANKIN018900
Etcm Ingredient
Rupestonic acid
Itcmdb Generated
ITX-INGREDIENT-134CFB020DD7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,12-/m0/s1
Mol Wt
248.3219999999999
Smiles
CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O
Mol Log P
2.968900000000001
In Ch Ikey
ZFHSKBJBODQVBX-AXTRIDKLSA-N
Num Hdonors
1
Drug Likeness
0.764
Num Hacceptors
2
Isomeric Smiles
C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O
Canonical Smiles
CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O
Herb Alias Names
Pechueloic Acid83161-56-22-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acidRupestonate5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-2-oxo-,[5R-(5a,8a,8ab)]-2-((5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enoic acidMEGxp0_001667CHEMBL1956398SCHEMBL13250880
Molecular Weight
248.140
Molecular Weight
248.32 g/mol
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.045
Quantitative Estimate Of Drug Likeness（Qed）
0.604