Natural Product: ENC002346

NPs Basic Information

Download MOL File
Name
Delta(6)-protoilludene
Molecular Formula C15H24
IUPAC Name*
(4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene
SMILES
CC1=C2CC[C@@]2([C@H]3CC(C[C@H]3C1)(C)C)C
InChI
InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1
InChIKey
FBSBGGJQVUYUDB-ZLDLUXBVSA-N
Synonyms
Delta(6)-protoilludene; 6-protoilludene; Delta6-Protoilludene; (4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene; Protoillud-6-ene; Delta2,4-protoilludene; CHEBI:68655; C20476; Q27137083; (3aS)-2,2,5,7beta-Tetramethyl-6,7-ethano-3aalpha,4,7,7aalpha-tetrahydroindan; (4aS,7aS,7bR)-3,6,6,7b-tetramethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene; (4aS,7aS,7bR)-3,6,6,7b-Tetramethyl-2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[1,2-e]indene
CAS NA
PubChem CID 15939655
ChEMBL ID NA
*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: Illudanes and illudins

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: 4.3
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: 0.485

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.68 MDCK Permeability: 0.00001620
Pgp-inhibitor: 0.973 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.952
30% Bioavailability (F30%): 0.092

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.352 Plasma Protein Binding (PPB): 95.33%
Volume Distribution (VD): 3.408 Fu: 2.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.357 CYP1A2-substrate: 0.757
CYP2C19-inhibitor: 0.495 CYP2C19-substrate: 0.932
CYP2C9-inhibitor: 0.311 CYP2C9-substrate: 0.676
CYP2D6-inhibitor: 0.191 CYP2D6-substrate: 0.856
CYP3A4-inhibitor: 0.357 CYP3A4-substrate: 0.313

ADMET: Excretion

Clearance (CL): 12.654 Half-life (T1/2): 0.082

ADMET: Toxicity

hERG Blockers: 0.07 Human Hepatotoxicity (H-HT): 0.226
Drug-inuced Liver Injury (DILI): 0.427 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.256
Skin Sensitization: 0.914 Carcinogencity: 0.373
Eye Corrosion: 0.91 Eye Irritation: 0.923
Respiratory Toxicity: 0.779
*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
ENC005894 0.475 D0Z1XD 0.275
ENC005896 0.387 D0H1QY 0.273
ENC005897 0.369 D04GJN 0.267
ENC002989 0.367 D04SFH 0.267
ENC002058 0.344 D0G8BV 0.265
ENC004209 0.333 D0I2SD 0.253
ENC005921 0.333 D0K0EK 0.250
ENC004207 0.333 D06XMU 0.250
ENC005924 0.321 D0F1UL 0.250
ENC002886 0.316 D07BSQ 0.250
*Note: the compound similarity was calculated by RDKIT.