Natural Product: ENC001321

NPs Basic Information

Download MOL File
Name
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene
Molecular Formula C15H24
IUPAC Name*
1,1,4,7-tetramethyl-1a,2,3,4,6,7,7a,7b-octahydrocyclopropa[e]azulene
SMILES
CC1CCC2C(C2(C)C)C3C1=CCC3C
InChI
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3
InChIKey
KDDAGEWDPAMROQ-UHFFFAOYSA-N
Synonyms
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene; 1-Aromadendrene; 3,3,7,11-tetramethyl-tricyclo[6.3.0.0(2,4)]undec-8-ene; 1,1,4,7-Tetramethyl-1a,2,3,4,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulene; 1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,6H,7H,7aH,7bH-cyclopropa[e]azulene; 1H-Cycloprop[e]azulene, 1a,2,3,4,6,7,7a,7b-octahydro-1,1,4,7-tetramethyl-; [1aR-(1aalpha,4alpha,7alpha,7abeta,7balpha)]-1a,2,3,4,6,7,7a,7b-Octahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulene
CAS 111821-79-5
PubChem CID 579031
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Polycyclic hydrocarbons
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Polycyclic hydrocarbons

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: 204.35 ALogp: 4.4
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 15 QED Weighted: 0.496

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.413 MDCK Permeability: 0.00001120
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.324
30% Bioavailability (F30%): 0.683

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.739 Plasma Protein Binding (PPB): 97.07%
Volume Distribution (VD): 4.262 Fu: 2.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.444 CYP1A2-substrate: 0.665
CYP2C19-inhibitor: 0.253 CYP2C19-substrate: 0.915
CYP2C9-inhibitor: 0.434 CYP2C9-substrate: 0.52
CYP2D6-inhibitor: 0.073 CYP2D6-substrate: 0.602
CYP3A4-inhibitor: 0.608 CYP3A4-substrate: 0.473

ADMET: Excretion

Clearance (CL): 14.374 Half-life (T1/2): 0.03

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.146
Drug-inuced Liver Injury (DILI): 0.193 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.579 Maximum Recommended Daily Dose: 0.59
Skin Sensitization: 0.031 Carcinogencity: 0.128
Eye Corrosion: 0.096 Eye Irritation: 0.265
Respiratory Toxicity: 0.859
*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
ENC002222 0.424 D04SFH 0.282
ENC003084 0.414 D0S3WH 0.276
ENC001408 0.400 D0B4RU 0.265
ENC001192 0.393 D0N6FH 0.260
ENC003074 0.377 D0Y5ZA 0.256
ENC001196 0.371 D09NNA 0.242
ENC002340 0.367 D0I2SD 0.239
ENC000787 0.344 D0V8HA 0.237
ENC001834 0.344 D0K0EK 0.235
ENC001183 0.344 D0Y7LD 0.228
*Note: the compound similarity was calculated by RDKIT.