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
- 26437
- Core Entity Id
- 32575
- Source Entity Count
- 1
- Preferred Name
- Micranoicacid a
- Name En
- Pubchem Id
- 11035347
- Smiles Canonical
- CC(=C)C1CCC2C(=CCC3(C2(CCC3=O)C)C)C1(C)CCC(=O)O
- Molecular Formula
- C22H32O3
- Molecular Weight
- 344.4950
- Inchikey
- JSVFSMMYZKBYGK-JVRYAFQOSA-N
- Inchi
- InChI=1S/C22H32O3/c1-14(2)15-6-7-17-16(20(15,3)11-10-19(24)25)8-12-22(5)18(23)9-13-21(17,22)4/h8,15,17H,1,6-7,9-13H2,2-5H3,(H,24,25)/t15-,17+,20-,21-,22+/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@@H]2C(=CC[C@]3([C@]2(CCC3=O)C)C)[C@@]1(C)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1654
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Micranoicacid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Micranoicacid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
micranoicacid a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,6S,7S,9aS,9bS)-2,3,3a,4,6,7,8,9,9a,9b-Decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-3-oxo-1H-benz[e]indene-6-propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6S,7S,9aS,9bS)-2,3,3a,4,6,7,8,9,9a,9b-Decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-3-oxo-1H-benz[e]indene-6-propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
659738-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
659738-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948136
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948136
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8929
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8929
Role
alias
Source
HERB_v2
Preferred
No
Name
Micranoate a
Role
alias
Source
itcmdb_public
Preferred
No
Name
Micranoate a
Role
alias
Source
HERB_v2
Preferred
No
Name
Micranoic acid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Micranoic acid A
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,6S,7S,9aS,9bS)-2,3,3a,4,6,7,8,9,9a,9b-Decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-3-oxo-1H-benz[e]indene-6-propanoic acid3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid659738-08-6AKOS032948136FS-8929Micranoate aMicranoic acid A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035501
Tcmid
14825
Pub Chem
11035347
Tcmbank
TCMBANKIN016757
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O3/c1-14(2)15-6-7-17-16(20(15,3)11-10-19(24)25)8-12-22(5)18(23)9-13-21(17,22)4/h8,15,17H,1,6-7,9-13H2,2-5H3,(H,24,25)/t15-,17+,20-,21-,22+/m0/s1
Mol Wt
344.4950000000001
Smiles
CC(=C)C1CCC2C(=CCC3(C2(CCC3=O)C)C)C1(C)CCC(=O)O
Mol Log P
5.165400000000004
In Ch Ikey
JSVFSMMYZKBYGK-JVRYAFQOSA-N
Num Hdonors
1
Drug Likeness
0.716
Num Hacceptors
2
Isomeric Smiles
CC(=C)[C@@H]1CC[C@@H]2C(=CC[C@]3([C@]2(CCC3=O)C)C)[C@@]1(C)CCC(=O)O
Canonical Smiles
CC(=C)C1CCC2C(=CCC3(C2(CCC3=O)C)C)C1(C)CCC(=O)O
Herb Alias Names
Micranoic acid A659738-08-63-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acidMicranoate a3-((3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta(a)naphthalen-6-yl)propanoic acid(3aS,6S,7S,9aS,9bS)-2,3,3a,4,6,7,8,9,9a,9b-Decahydro-3a,6,9b-trimethyl-7-(1-methylethenyl)-3-oxo-1H-benz[e]indene-6-propanoic acidAKOS032948136FS-8929
Molecular Weight
344.5 g/mol
Molecular Formula
C22H32O3
Molecular Formula
C22H32O3
Num Rotatable Bonds
4