Natural Product: ENC001952

NPs Basic Information

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Name
10-Norparvulenone
Molecular Formula C12H14O5
IUPAC Name*
4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
COC1=C(C(=C2C(=O)CCC(C2=C1)O)O)CO
InChI
InChI=1S/C12H14O5/c1-17-10-4-6-8(14)2-3-9(15)11(6)12(16)7(10)5-13/h4,8,13-14,16H,2-3,5H2,1H3
InChIKey
NXSUIALRPVXVTA-UHFFFAOYSA-N
Synonyms
10-Norparvulenone; 618104-32-8; 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one; 313661-79-9; 3,4-dihydro-4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-1(2H)-naphthalenone; (+/-)-10-Norparvulenone; MLS004711975; MEGxm0_000227; SCHEMBL16226779; ACon0_001069; ACon1_001421; CHEBI:181472; DTXSID201346895; BS-1501; NCGC00180523-01; SMR003474898; BRD-A00672869-001-01-1; NCGC00180523-02!4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CAS 618104-32-8
PubChem CID 9991774
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 238.24 ALogp: 0.2
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.723

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.798 MDCK Permeability: 0.00000420
Pgp-inhibitor: 0.002 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.722 20% Bioavailability (F20%): 0.213
30% Bioavailability (F30%): 0.941

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.077 Plasma Protein Binding (PPB): 68.22%
Volume Distribution (VD): 0.689 Fu: 28.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.207 CYP1A2-substrate: 0.226
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.297
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.301
CYP2D6-inhibitor: 0.039 CYP2D6-substrate: 0.294
CYP3A4-inhibitor: 0.102 CYP3A4-substrate: 0.269

ADMET: Excretion

Clearance (CL): 13.929 Half-life (T1/2): 0.755

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.14
Drug-inuced Liver Injury (DILI): 0.732 AMES Toxicity: 0.512
Rat Oral Acute Toxicity: 0.228 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.875 Carcinogencity: 0.16
Eye Corrosion: 0.004 Eye Irritation: 0.264
Respiratory Toxicity: 0.282
*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
ENC003146 0.804 D0YH0N 0.308
ENC003553 0.673 D07MGA 0.289
ENC002782 0.541 D0J4IX 0.271
ENC002781 0.540 D07MUN 0.254
ENC003360 0.500 D09PJX 0.250
ENC003000 0.500 D02LZB 0.235
ENC005719 0.500 D07MEH 0.233
ENC004189 0.492 D0E9CD 0.226
ENC002458 0.491 D09DHY 0.223
ENC004895 0.433 D0C9XJ 0.216
*Note: the compound similarity was calculated by RDKIT.