Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39959
- Core Entity Id
- 78284
- Source Entity Count
- 1
- Preferred Name
- (1s)-2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
- Name En
- Pubchem Id
- 11073610
- Smiles Canonical
- CC1=CCCC(C1C=O)(C)C
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- ZVZRJSHOOULAGB-SECBINFHSA-N
- Inchi
- InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3/t9-/m1/s1
- Isomeric Smiles
- CC1=CCCC([C@@H]1C=O)(C)C
- Cas Id
- 432-24-6
- Ob Score
- 40.1910
- Mol Logp
- 2.5678
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S)-2,6,6-Trimethylcyclohex-2-Ene-1-Carbaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S)-2,6,6-Trimethylcyclohex-2-Ene-1-Carbaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S)-2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1S)-2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s)-2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s)-2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S)-2,6,6-trimethyl-1-cyclohex-2-enecarboxaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2,6,6-Trimethylcyclohex-2-ene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2,6,6-Trimethylcyclohex-2-ene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2,6,6-Trimethylcyclohex-2-enecarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2,6,6-Trimethylcyclohex-2-enecarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
14505-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
14505-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0435968
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0435968
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZVZRJSHOOULAGB-SECBINFHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZVZRJSHOOULAGB-SECBINFHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S)-2,6,6-trimethyl-1-cyclohex-2-enecarboxaldehyde(S)-2,6,6-Trimethylcyclohex-2-ene-1-carbaldehyde(S)-2,6,6-Trimethylcyclohex-2-enecarbaldehyde14505-74-9CS-0435968ZVZRJSHOOULAGB-SECBINFHSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
432-24-6
Herb
HBIN003194
Tcmsp
MOL008681
Sym Map
SMIT09923
Pub Chem
11073610
Tcmbank
TCMBANKIN033519
Etcm Ingredient
(1S)-2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde
Itcmdb Generated
ITX-INGREDIENT-C85C074E5EBE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3/t9-/m1/s1
Mol Wt
152.237
Cas Id
432-24-6
Mol Log P
2.567800000000001
Version
v1,v2
In Ch Ikey
ZVZRJSHOOULAGB-SECBINFHSA-N
Ob Score
40.19140.1911099340.19111
Suppress
0
Num Hdonors
0
Drug Likeness
0.417
Num Hacceptors
1
Isomeric Smiles
CC1=CCCC([C@@H]1C=O)(C)C
Molecule Weight
152.26
Canonical Smiles
CC1=CCCC(C1C=O)(C)C
Herb Alias Names
14505-74-9ZVZRJSHOOULAGB-SECBINFHSA-NCS-0435968(S)-2,6,6-Trimethylcyclohex-2-enecarbaldehyde(S)-2,6,6-Trimethylcyclohex-2-ene-1-carbaldehyde
Molecular Weight
152.120
Molecular Weight
152.23
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.077
Quantitative Estimate Of Drug Likeness（Qed）
0.417