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: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13602
- Core Entity Id
- 18290
- Source Entity Count
- 1
- Preferred Name
- Cannabicyclol
- Name En
- Pubchem Id
- 30607
- Smiles Canonical
- CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O
- Molecular Formula
- C21H30O2
- Molecular Weight
- 314.4690
- Inchikey
- IGHTZQUIFGUJTG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H30O2/c1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14,2)3/h11-12,14,18-19,22H,5-10H2,1-4H3
- Isomeric Smiles
- CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O
- Cas Id
- 21366-63-2
- Ob Score
- Mol Logp
- 5.4256
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cannabicyclol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cannabicyclol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cannabicyclol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cannabicyclol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1aR-(1aalpha,3aalpha,8balpha,8calpha))-1a,2,3,3a,8b,8c-Hexahydro-1,1,3a-trimethyl-6-pentyl-1H-4-oxabenzo(f)cyclobut(cd)inden-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR-(1aalpha,3aalpha,8balpha,8calpha))-1a,2,3,3a,8b,8c-Hexahydro-1,1,3a-trimethyl-6-pentyl-1H-4-oxabenzo(f)cyclobut(cd)inden-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-4-Oxabenzo(f)cyclobut(cd)inden-8-ol, 1a-alpha,2,3,3a,8b-alpha,8c-alpha-hexahydro-1,1,3a-trimethyl-6-pentyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-4-Oxabenzo(f)cyclobut(cd)inden-8-ol, 1a-alpha,2,3,3a,8b-alpha,8c-alpha-hexahydro-1,1,3a-trimethyl-6-pentyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-4-Oxabenzo[f]cyclobut[cd]inden-8-ol, 1a,2,3,3a,8b,8c-hexahydro-1,1,3a-trimethyl-6-pentyl-, [1aR-(1a.alpha.,3a.alpha.,8b.alpha.,8c.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-4-Oxabenzo[f]cyclobut[cd]inden-8-ol, 1a,2,3,3a,8b,8c-hexahydro-1,1,3a-trimethyl-6-pentyl-, [1aR-(1a.alpha.,3a.alpha.,8b.alpha.,8c.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
21366-63-2
Role
alias
Source
HERB_v2
Preferred
No
Name
21366-63-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cannabipinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cannabipinol
Role
alias
Source
HERB_v2
Preferred
No
Name
MP5WZK8M5U
Role
alias
Source
HERB_v2
Preferred
No
Name
MP5WZK8M5U
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentylcannabicyclol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentylcannabicyclol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1aR-(1aalpha,3aalpha,8balpha,8calpha))-1a,2,3,3a,8b,8c-Hexahydro-1,1,3a-trimethyl-6-pentyl-1H-4-oxabenzo(f)cyclobut(cd)inden-8-ol1H-4-Oxabenzo(f)cyclobut(cd)inden-8-ol, 1a-alpha,2,3,3a,8b-alpha,8c-alpha-hexahydro-1,1,3a-trimethyl-6-pentyl-1H-4-Oxabenzo[f]cyclobut[cd]inden-8-ol, 1a,2,3,3a,8b,8c-hexahydro-1,1,3a-trimethyl-6-pentyl-, [1aR-(1a.alpha.,3a.alpha.,8b.alpha.,8c.alpha.)]-21366-63-29,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-olCannabipinolMP5WZK8M5UPentylcannabicyclol
Cross References
Trusted external identifiers retained for this final record.
Cas
21366-63-2
Herb
HBIN019555
Tcm Id
5975
Pub Chem
30607
Tcmbank
TCMBANKIN031202
Etcm Ingredient
cannabicyclol
Itcmdb Generated
ITX-INGREDIENT-98DF780954AE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O2/c1-5-6-7-8-13-11-15(22)17-16(12-13)23-21(4)10-9-14-18(21)19(17)20(14,2)3/h11-12,14,18-19,22H,5-10H2,1-4H3
Mol Wt
314.4690000000001
Cas Id
21366-63-2
Smiles
CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O
Mol Log P
5.425600000000006
In Ch Ikey
IGHTZQUIFGUJTG-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.751
Num Hacceptors
2
Isomeric Smiles
CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O
Canonical Smiles
CCCCCC1=CC(=C2C3C4C(C3(C)C)CCC4(OC2=C1)C)O
Herb Alias Names
CannabipinolPentylcannabicyclol21366-63-2MP5WZK8M5U9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol(1aR-(1aalpha,3aalpha,8balpha,8calpha))-1a,2,3,3a,8b,8c-Hexahydro-1,1,3a-trimethyl-6-pentyl-1H-4-oxabenzo(f)cyclobut(cd)inden-8-ol1H-4-Oxabenzo(f)cyclobut(cd)inden-8-ol, 1a-alpha,2,3,3a,8b-alpha,8c-alpha-hexahydro-1,1,3a-trimethyl-6-pentyl-1H-4-Oxabenzo(f)cyclobut(cd)inden-8-ol, 1a-.alpha.,2,3,3a,8b-.alpha.,8c-.alpha.-hexahydro-1,1,3a-trimethyl-6-pentyl-1H-4-Oxabenzo[f]cyclobut[cd]inden-8-ol, 1a,2,3,3a,8b,8c-hexahydro-1,1,3a-trimethyl-6-pentyl-, [1aR-(1a.alpha.,3a.alpha.,8b.alpha.,8c.alpha.)]-
Molecular Weight
314.220
Molecular Weight
314.46
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.751