Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 4Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13612
- Core Entity Id
- 18301
- Source Entity Count
- 1
- Preferred Name
- Cannabigerolic acid
- Name En
- Pubchem Id
- 6449999
- Smiles Canonical
- CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O
- Molecular Formula
- C22H32O4
- Molecular Weight
- 360.4940
- Inchikey
- SEEZIOZEUUMJME-FOWTUZBSSA-N
- Inchi
- InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+
- Isomeric Smiles
- CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CCC=C(C)C)O
- Cas Id
- 25555-57-1
- Ob Score
- Mol Logp
- 5.7639
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cannabigerolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cannabigerolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cannabigerolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-(3,7-Dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,7-Dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
25555-57-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
25555-57-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
80I4ZM847Y
Role
alias
Source
HERB_v2
Preferred
No
Name
80I4ZM847Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3-(3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentyl-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3-(3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentyl-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CBGA
Role
alias
Source
itcmdb_public
Preferred
No
Name
CBGA
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67081
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67081
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannabigerolic acid (CBGA)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannabigerolic acid (CBGA)
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-80I4ZM847Y
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-80I4ZM847Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannabinerolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cannabinerolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-((2Z)-3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67080
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135611
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13214109
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-(3,7-Dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentylbenzoic acid25555-57-13-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid80I4ZM847YBenzoic acid, 3-(3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentyl-, (E)-CBGACHEBI:67081Cannabigerolic acid (CBGA)UNII-80I4ZM847YCannabinerolic acid3-((2Z)-3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxy-6-pentylbenzoic acid3-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acidCHEBI:67080Q27135611SCHEMBL13214109
Cross References
Trusted external identifiers retained for this final record.
Cas
25555-57-1
Herb
HBIN019566HBIN019570
Npass
NPC37299
Tcm Id
59655961
Pub Chem
64499999998639
Tcmbank
TCMBANKIN024062TCMBANKIN033556
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+
Mol Wt
360.4940000000001
Cas Id
25555-57-1
Smiles
CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O
Mol Log P
5.763900000000006
In Ch Ikey
SEEZIOZEUUMJME-FOWTUZBSSA-N
Num Hdonors
3
Drug Likeness
0.366
Num Hacceptors
3
Isomeric Smiles
CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CCC=C(C)C)O
Canonical Smiles
CCCCCC1=CC(=C(C(=C1C(=O)O)O)CC=C(C)CCC=C(C)C)O
Herb Alias Names
25555-57-1CBGAUNII-80I4ZM847YCHEBI:6708180I4ZM847Y(E)-3-(3,7-Dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentylbenzoic acid3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acidBenzoic acid, 3-(3,7-dimethyl-2,6-octadienyl)-2,4-dihydroxy-6-pentyl-, (E)-Cannabigerolic acid (CBGA)
Molecular Weight
360.49
Molecular Formula
C22H32O4
Molecular Formula
C22H32O4
Num Rotatable Bonds
10