Natural Product: ENC000314

NPs Basic Information

Download MOL File
Name
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-
Molecular Formula C15H26O
IUPAC Name*
3,7,11-trimethyldodeca-1,6,10-trien-3-ol
SMILES
CC(=CCCC(=CCCC(C)(C=C)O)C)C
InChI
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3
InChIKey
FQTLCLSUCSAZDY-UHFFFAOYSA-N
Synonyms
NEROLIDOL; Stirrup; trans nerolidol; Peruviol; (+)-Nerolidol; 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-; (Z)-Nerolidol; Nerolidol (natural); Melaleucol; dextro-nerolidol; Humbertiol?; (+/-)-Nerolidol; Spectrum_001222; SpecPlus_000303; Spectrum2_001507; Spectrum3_001539; Spectrum4_001720; DSSTox_CID_2247; DSSTox_RID_76528; DSSTox_GSID_22247; KBioGR_002080; KBioSS_001702; DivK1c_006399; SPBio_001553; CHEMBL3182436; DTXSID3022247; KBio1_001343; KBio2_001702; KBio2_004270; KBio2_006838; KBio3_002458; Tox21_301382; ( inverted exclamation markA)-Nerolidol; NCGC00255198-01; NCGC00344526-01; CAS-7212-44-4; DB-070076; FT-0600404; FT-0623906; FT-0773978; 3-Hydroxy-3,7,11-trimethyl-1,6,10-dodectriene
CAS 7212-44-4
PubChem CID 8888
ChEMBL ID CHEMBL3182436
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 222.37 ALogp: 4.6
HBD: 1 HBA: 1
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 0
Heavy Atoms: 16 QED Weighted: 0.606

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.496 MDCK Permeability: 0.00001850
Pgp-inhibitor: 0.741 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.877
30% Bioavailability (F30%): 0.829

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.175 Plasma Protein Binding (PPB): 92.52%
Volume Distribution (VD): 1.97 Fu: 6.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.377 CYP1A2-substrate: 0.149
CYP2C19-inhibitor: 0.622 CYP2C19-substrate: 0.829
CYP2C9-inhibitor: 0.244 CYP2C9-substrate: 0.887
CYP2D6-inhibitor: 0.217 CYP2D6-substrate: 0.074
CYP3A4-inhibitor: 0.746 CYP3A4-substrate: 0.239

ADMET: Excretion

Clearance (CL): 10.808 Half-life (T1/2): 0.188

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.656
Drug-inuced Liver Injury (DILI): 0.019 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.928 Carcinogencity: 0.251
Eye Corrosion: 0.186 Eye Irritation: 0.973
Respiratory Toxicity: 0.015
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001606 1.000 D05XQE 0.417
ENC001716 0.750 D09XWD 0.372
ENC001467 0.549 D03VFL 0.333
ENC001462 0.545 D0M1PQ 0.283
ENC001096 0.545 D06BLQ 0.175
ENC002570 0.544 D05PLH 0.171
ENC001564 0.519 D0X7XG 0.165
ENC001664 0.519 D0S7WX 0.165
ENC001717 0.518 D0Z5BC 0.164
ENC002413 0.518 D09ANG 0.160
*Note: the compound similarity was calculated by RDKIT.