Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16588
- Core Entity Id
- 21607
- Source Entity Count
- 1
- Preferred Name
- Delta2-tetrahydrocannabinolic acid
- Name En
- Pubchem Id
- 46889976
- Smiles Canonical
- CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1C(=O)O)(C)C)C)O
- Molecular Formula
- C22H30O4
- Molecular Weight
- 358.4780
- Inchikey
- VITZNDKHSIWPSR-HZPDHXFCSA-N
- Inchi
- InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1
- Isomeric Smiles
- CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1C(=O)O)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.4340
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delta2-Tetrahydrocannabinolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta2-tetrahydrocannabinolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delta2-tetrahydrocannabinolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delta2-tetrahydrocannabinolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23978-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
23978-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1086558
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1086558
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannabinolic acid B
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannabinolic acid B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q2682Q3DXB
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q2682Q3DXB
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydrocannabinol acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydrocannabinol acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Thca-b
Role
alias
Source
HERB_v2
Preferred
No
Name
Thca-b
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta-9-Tetrahydrocannabinolic acid-C4 B
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-9-Tetrahydrocannabinolic acid-C4 B
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta1-Tetrahydrocannabinolic acid B
Role
alias
Source
HERB_v2
Preferred
No
Name
delta1-Tetrahydrocannabinolic acid B
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta9-Tetrahydrocannabinoic acid B
Role
alias
Source
HERB_v2
Preferred
No
Name
delta9-Tetrahydrocannabinoic acid B
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta9-Thca-C4 B
Role
alias
Source
HERB_v2
Preferred
No
Name
delta9-Thca-C4 B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23978-84-9CHEMBL1086558Cannabinolic acid BQ2682Q3DXBTetrahydrocannabinol acidThca-bdelta-9-Tetrahydrocannabinolic acid-C4 Bdelta1-Tetrahydrocannabinolic acid Bdelta9-Tetrahydrocannabinoic acid Bdelta9-Thca-C4 B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023172
Tcmid
32021
Sym Map
SMIT19493
Pub Chem
46889976
Tcmbank
TCMBANKIN032324
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17(23)19-15-11-13(2)9-10-16(15)22(3,4)26-20(19)18(14)21(24)25/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1
Mol Wt
358.4780000000001
Smiles
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1C(=O)O)(C)C)C)O
Mol Log P
5.434000000000006
Version
v1,v2
In Ch Ikey
VITZNDKHSIWPSR-HZPDHXFCSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.544
Num Hacceptors
3
Isomeric Smiles
CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1C(=O)O)(C)C)C)O
Canonical Smiles
CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1C(=O)O)(C)C)C)O
Herb Alias Names
Thca-b23978-84-9Cannabinolic acid BQ2682Q3DXBdelta9-Thca-C4 BTetrahydrocannabinol aciddelta-9-Tetrahydrocannabinolic acid-C4 BCHEMBL1086558delta9-Tetrahydrocannabinoic acid Bdelta1-Tetrahydrocannabinolic acid B
Molecular Formula
C22H30O4
Num Rotatable Bonds
5