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Name |
Neral
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Molecular Formula | C10H16O | |
IUPAC Name* |
(2Z)-3,7-dimethylocta-2,6-dienal
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SMILES |
CC(=CCC/C(=C\C=O)/C)C
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InChI |
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-
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InChIKey |
WTEVQBCEXWBHNA-YFHOEESVSA-N
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Synonyms |
NERAL; cis-Citral; Citral b; 106-26-3; (2Z)-3,7-dimethylocta-2,6-dienal; (Z)-3,7-Dimethylocta-2,6-dienal; (Z)-Citral; beta-Citral; (Z)-Neral; lemonal; Neroli aldehyde; 2,6-Octadienal, 3,7-dimethyl-, (Z)-; .beta.-Citral; 2,6-Octadienal, 3,7-dimethyl-, (2Z)-; 8M466BQL1X; (2Z)-3,7-Dimethyl-2,6-octadienal; cis-3,7-Dimethyl-2,6-octadienal; 2,6-Octadienal,3,7-dimethyl-, (2Z)-; citral-b; Z-Citral; UNII-8M466BQL1X; EINECS 203-379-2; CITRAL NERAL; AI3-28518; CITRAL NERAL [MI]; EC 203-379-2; SCHEMBL21491; CHEBI:29020; FEMA 2303; DTXSID60881216; cis-3,7-dimethyl-octa-2,6-dienal; ZINC12358789; LMPR0102010006; 5-Pyrimidinecarboxylic acid, 2-propyl-; (2Z)-3,7-dimethyl-2,6-octadien-1-al; 3,7-DIMETHYL-2,6-OCTADIENAL(CIS); C09847; Q27104033
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CAS | 106-26-3 | |
PubChem CID | 643779 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 152.23 | ALogp: | 3.0 |
HBD: | 0 | HBA: | 1 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
Heavy Atoms: | 11 | QED Weighted: | 0.341 |
Caco-2 Permeability: | -4.197 | MDCK Permeability: | 0.00002290 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.637 |
30% Bioavailability (F30%): | 0.249 |
Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 94.45% |
Volume Distribution (VD): | 2.157 | Fu: | 6.26% |
CYP1A2-inhibitor: | 0.852 | CYP1A2-substrate: | 0.274 |
CYP2C19-inhibitor: | 0.363 | CYP2C19-substrate: | 0.833 |
CYP2C9-inhibitor: | 0.071 | CYP2C9-substrate: | 0.438 |
CYP2D6-inhibitor: | 0.052 | CYP2D6-substrate: | 0.195 |
CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.242 |
Clearance (CL): | 9.694 | Half-life (T1/2): | 0.691 |
hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.968 |
Drug-inuced Liver Injury (DILI): | 0.232 | AMES Toxicity: | 0.739 |
Rat Oral Acute Toxicity: | 0.963 | Maximum Recommended Daily Dose: | 0.183 |
Skin Sensitization: | 0.902 | Carcinogencity: | 0.783 |
Eye Corrosion: | 0.866 | Eye Irritation: | 0.984 |
Respiratory Toxicity: | 0.971 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001424 | ![]() |
1.000 | D0M1PQ | ![]() |
0.341 | ||
ENC002413 | ![]() |
0.674 | D05XQE | ![]() |
0.328 | ||
ENC001717 | ![]() |
0.674 | D09XWD | ![]() |
0.324 | ||
ENC001718 | ![]() |
0.618 | D03VFL | ![]() |
0.259 | ||
ENC001649 | ![]() |
0.600 | D0Q6DX | ![]() |
0.193 | ||
ENC001719 | ![]() |
0.537 | D0F1GS | ![]() |
0.179 | ||
ENC001720 | ![]() |
0.537 | D0Z4NI | ![]() |
0.179 | ||
ENC001467 | ![]() |
0.500 | D0S7WX | ![]() |
0.178 | ||
ENC001664 | ![]() |
0.468 | D03ZFG | ![]() |
0.177 | ||
ENC001564 | ![]() |
0.468 | D0X7XG | ![]() |
0.174 |