Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2613
- Core Entity Id
- 6092
- Source Entity Count
- 1
- Preferred Name
- (2r,4as,6s,8ar)-2,6-dimethyldecalin
- Name En
- Pubchem Id
- 21718045
- Smiles Canonical
- CC1CCC2CC(CCC2C1)C
- Molecular Formula
- C12H22
- Molecular Weight
- 166.3080
- Inchikey
- XNOHNIPVHGINQP-BKUVIOGVSA-N
- Inchi
- InChI=1S/C12H22/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12+
- Isomeric Smiles
- C[C@@H]1CC[C@H]2C[C@H](CC[C@@H]2C1)C
- Cas Id
- Ob Score
- 46.9330
- Mol Logp
- 3.8588
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,4As,6S,8Ar)-2,6-Dimethyldecalin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,4As,6S,8Ar)-2,6-Dimethyldecalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,4aS,6S,8aR)-2,6-dimethyldecalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,4aS,6S,8aR)-2,6-dimethyldecalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,4as,6s,8ar)-2,6-dimethyldecalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,4as,6s,8ar)-2,6-dimethyldecalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,4aS,6S,8aR)-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
XNOHNIPVHGINQP-BKUVIOGVSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
XNOHNIPVHGINQP-BKUVIOGVSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis,trans,trans-Bicyclo[4.4.0]decane, 3,8-dimethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
cis,trans,trans-Bicyclo[4.4.0]decane, 3,8-dimethyl
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4aS,6S,8aR)-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthaleneXNOHNIPVHGINQP-BKUVIOGVSA-Ncis,trans,trans-Bicyclo[4.4.0]decane, 3,8-dimethyl
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006508
Tcmsp
MOL003501
Sym Map
SMIT05560
Pub Chem
21718045
Tcmbank
TCMBANKIN019717
Etcm Ingredient
(2R,4aS,6S,8aR)-2,6-dimethyldecalin
Itcmdb Generated
ITX-INGREDIENT-5AE3CC9F12B0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H22/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h9-12H,3-8H2,1-2H3/t9-,10+,11-,12+
Mol Wt
166.308
Mol Log P
3.858800000000003
Version
v1,v2
In Ch Ikey
XNOHNIPVHGINQP-BKUVIOGVSA-N
Ob Score
46.93346.93318246.93318203
Suppress
0
Num Hdonors
0
Drug Likeness
0.512
Num Hacceptors
0
Isomeric Smiles
C[C@@H]1CC[C@H]2C[C@H](CC[C@@H]2C1)C
Molecule Weight
166.34
Canonical Smiles
CC1CCC2CC(CCC2C1)C
Herb Alias Names
XNOHNIPVHGINQP-BKUVIOGVSA-Ncis,trans,trans-Bicyclo[4.4.0]decane, 3,8-dimethyl
Molecular Weight
166.170
Molecular Weight
166.34
Molecular Formula
C12H22
Molecular Formula
C12H22
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.073
Quantitative Estimate Of Drug Likeness（Qed）
0.512