Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9552
- Core Entity Id
- 13786
- Source Entity Count
- 1
- Preferred Name
- Aciphyllicacid
- Name En
- Pubchem Id
- 171568
- Smiles Canonical
- CC1CCC(CC2=C(CCC12)C)C(=C)C(=O)O
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- HEIJYTOSZVGQPT-XDTLVQLUSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h9,12-13H,3-8H2,1-2H3,(H,16,17)/t9-,12-,13-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H](CC2=C(CC[C@@H]12)C)C(=C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.7899
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aciphyllicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aciphyllicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aciphyllicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-((5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-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-alpha-methylene-, (5S-(5alpha,8beta,8aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-alpha-methylene-, (5S-(5alpha,8beta,8aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
57110-46-0
Role
alias
Source
HERB_v2
Preferred
No
Name
57110-46-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aciphyllate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aciphyllate
Role
alias
Source
HERB_v2
Preferred
No
Name
Aciphyllic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Aciphyllic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80128231
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80128231
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50205740
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50205740
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-((5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoic acid2-[(5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-alpha-methylene-, (5S-(5alpha,8beta,8aalpha))-57110-46-0AciphyllateAciphyllic acidDTXCID80128231DTXSID50205740
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014561
Npass
NPC97243
Tcmid
549
Pub Chem
171568
Tcmbank
TCMBANKIN005797
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h9,12-13H,3-8H2,1-2H3,(H,16,17)/t9-,12-,13-/m0/s1
Mol Wt
234.339
Smiles
CC1CCC(CC2=C(CCC12)C)C(=C)C(=O)O
Mol Log P
3.789900000000002
In Ch Ikey
HEIJYTOSZVGQPT-XDTLVQLUSA-N
Num Hdonors
1
Drug Likeness
0.583
Num Hacceptors
1
Isomeric Smiles
C[C@H]1CC[C@@H](CC2=C(CC[C@@H]12)C)C(=C)C(=O)O
Canonical Smiles
CC1CCC(CC2=C(CCC12)C)C(=C)C(=O)O
Herb Alias Names
Aciphyllic acid57110-46-02-[(5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acidDTXSID502057405-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-alpha-methylene-, (5S-(5alpha,8beta,8aalpha))-Aciphyllate2-((5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoic acidDTXCID80128231
Molecular Weight
234.33 g/mol
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
2