Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5259
- Core Entity Id
- 9033
- Source Entity Count
- 1
- Preferred Name
- (3r,6s)-3-hydroperoxy-6-isopropenyl-3-methylcyclohexene
- Name En
- Pubchem Id
- 10419566
- Smiles Canonical
- CC(=C)C1CCC(C=C1)(C)OO
- Molecular Formula
- C10H16O2
- Molecular Weight
- 168.2360
- Inchikey
- LCOVCELWSKTKHX-ZJUUUORDSA-N
- Inchi
- InChI=1S/C10H16O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m1/s1
- Isomeric Smiles
- CC(=C)[C@H]1CC[C@@](C=C1)(C)OO
- Cas Id
- Ob Score
- 58.8600
- Mol Logp
- 2.7770
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R,6S)-3-Hydroperoxy-6-Isopropenyl-3-Methylcyclohexene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,6S)-3-Hydroperoxy-6-Isopropenyl-3-Methylcyclohexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,6S)-3-hydroperoxy-6-isopropenyl-3-methylcyclohexene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R,6S)-3-hydroperoxy-6-isopropenyl-3-methylcyclohexene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,6s)-3-hydroperoxy-6-isopropenyl-3-methylcyclohexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r,6s)-3-hydroperoxy-6-isopropenyl-3-methylcyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3R,6S)-3-hydroperoxy-3-methyl-6-prop-1-en-2-yl-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,6S)-3-hydroperoxy-6-isopropenyl-3-methyl-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL461319
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461319
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,6S)-3-hydroperoxy-3-methyl-6-prop-1-en-2-yl-cyclohexene(3R,6S)-3-hydroperoxy-6-isopropenyl-3-methyl-cyclohexeneCHEMBL461319
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009563
Npass
NPC40417
Tcmid
13712
Tcmsp
MOL004000
Sym Map
SMIT05990
Pub Chem
10419566
Tcmbank
TCMBANKIN009231
Etcm Ingredient
(3R,6S)-3-hydroperoxy-6-isopropenyl-3-methylcyclohexene
Itcmdb Generated
ITX-INGREDIENT-17F143C41E2E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H16O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m1/s1
Mol Wt
168.236
Mol Log P
2.777000000000001
Version
v1,v2
In Ch Ikey
LCOVCELWSKTKHX-ZJUUUORDSA-N
Ob Score
58.85996558.8599650758.86
Suppress
0
Num Hdonors
1
Drug Likeness
0.39
Num Hacceptors
2
Isomeric Smiles
CC(=C)[C@H]1CC[C@@](C=C1)(C)OO
Molecule Weight
168.26
Canonical Smiles
CC(=C)C1CCC(C=C1)(C)OO
Herb Alias Names
CHEMBL461319
Molecular Weight
168.120
Molecular Weight
168.26
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.048
Quantitative Estimate Of Drug Likeness（Qed）
0.390