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
- 1581
- Core Entity Id
- 4947
- Source Entity Count
- 1
- Preferred Name
- (+)-2alpha-hydroxykolavelool
- Name En
- Pubchem Id
- 5318243
- Smiles Canonical
- CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(C=C2C)O)C
- Molecular Formula
- C20H34O2
- Molecular Weight
- 306.4900
- Inchikey
- YBIQUOCNAHKKPT-QIXFSGBHSA-N
- Inchi
- InChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)C[C@@H](C=C2C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4732
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-2alpha-hydroxykolavelool
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-2alpha-hydroxykolavelool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-2beta-Hydroxykolavelool
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2 beta-Hydroxykolavelool
Role
alias
Source
HERB_v2
Preferred
No
Name
221466-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
221466-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961842
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961842
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228920
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228920
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9335
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9335
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-2beta-Hydroxykolavelool(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol2 beta-Hydroxykolavelool221466-42-8AKOS032961842CHEBI:228920FS-9335
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005287
Tcmid
1029010291
Pub Chem
5318243
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
Mol Wt
306.49
Mol Log P
4.473200000000005
In Ch Ikey
YBIQUOCNAHKKPT-QIXFSGBHSA-N
Num Hdonors
2
Drug Likeness
0.752
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)C[C@@H](C=C2C)O)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(C=C2C)O)C
Herb Alias Names
2 beta-Hydroxykolavelool221466-42-8(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol(-)-2beta-HydroxykolaveloolCHEBI:228920AKOS032961842FS-9335
Molecular Formula
C20H34O2
Num Rotatable Bonds
4