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
- 23738
- Core Entity Id
- 29571
- Source Entity Count
- 1
- Preferred Name
- Kaurane
- Name En
- Pubchem Id
- 12304767
- Smiles Canonical
- CC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C
- Molecular Formula
- C20H34
- Molecular Weight
- 274.4920
- Inchikey
- IVZWRQBQDVHDNG-KUIXFMFUSA-N
- Inchi
- InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCCC4(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.0553
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kaurane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaurane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kaurane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(16S)-Kaurane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(16S)-Kaurane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4R,9R,10R,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4R,9R,10R,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1573-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1573-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:36540
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:36540
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2042144
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2042144
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27116877
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27116877
Role
alias
Source
itcmdb_public
Preferred
No
Name
ent-kaurane
Role
alias
Source
HERB_v2
Preferred
No
Name
ent-kaurane
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(16S)-Kaurane(1R,4R,9R,10R,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane1573-40-6CHEBI:36540CHEMBL2042144Q27116877ent-kaurane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032114
Tcmid
12166
Pub Chem
1230476765390
Tcmbank
TCMBANKIN044418
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1
Mol Wt
274.492
Smiles
CC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C
Mol Log P
6.055300000000006
In Ch Ikey
IVZWRQBQDVHDNG-KUIXFMFUSA-N
Mol2 Path
/TCM_database/2007_3d_all/12170.mol2
Reference
1521, 4415
Num Hdonors
0
Drug Likeness
0.504
Num Hacceptors
0
Isomeric Smiles
C[C@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCCC4(C)C)C
Canonical Smiles
CC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C
Herb Alias Names
ent-kaurane1573-40-6CHEBI:36540(1R,4R,9R,10R,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane(16S)-KauraneCHEMBL2042144Q27116877
Molecular Weight
274.5 g/mol
Molecular Formula
C20H34
Molecular Formula
C20H34
Num Rotatable Bonds
0