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
- 38374
- Core Entity Id
- 64184
- Source Entity Count
- 1
- Preferred Name
- 13-epi-2-oxo-kolavelool
- Name En
- Pubchem Id
- 5317100
- Smiles Canonical
- CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(=O)C=C2C)C
- Molecular Formula
- C20H32O2
- Molecular Weight
- 304.4740
- Inchikey
- KARUSPOBGJZEMI-SSRYDLFMSA-N
- Inchi
- InChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14-,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)CC(=O)C=C2C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6814
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-epi-2-oxo-kolavelool
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-epi-2-oxo-kolavelool
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-epi-2-oxo-kolavelool
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxokolavelool
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxokolavelool
Role
alias
Source
HERB_v2
Preferred
No
Name
221466-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
221466-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032961837
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032961837
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228948
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228948
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9336
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9336
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one2-Oxokolavelool221466-41-7AKOS032961837CHEBI:228948FS-9336
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001233
Npass
NPC275494
Tcmid
6987
Pub Chem
5317100
Tcmbank
TCMBANKIN043531
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14-,17+,18+,19+,20+/m1/s1
Mol Wt
304.474
Smiles
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(=O)C=C2C)C
Mol Log P
4.681400000000004
In Ch Ikey
KARUSPOBGJZEMI-SSRYDLFMSA-N
Mol2 Path
/TCM_database/2007_3d_all/06988.mol2
Reference
1904
Num Hdonors
1
Drug Likeness
0.766
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O)CC(=O)C=C2C)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CC(=O)C=C2C)C
Herb Alias Names
2-Oxokolavelool(4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one221466-41-7CHEBI:228948AKOS032961837FS-9336
Molecular Formula
C20H32O2
Molecular Formula
C20H32O2
Num Rotatable Bonds
4