Natural Product: ENC003216

NPs Basic Information

Download MOL File
Name
4-Hydroxyscytalone, cis-
Molecular Formula C10H10O5
IUPAC Name*
(3R,4S)-3,4,6,8-tetrahydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
C1[C@H]([C@H](C2=C(C1=O)C(=CC(=C2)O)O)O)O
InChI
InChI=1S/C10H10O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-2,8,10-12,14-15H,3H2/t8-,10+/m1/s1
InChIKey
BHKWJBLOULPVEY-SCZZXKLOSA-N
Synonyms
4-Hydroxyscytalone, cis-; Q07OBO7VOA; 1(2H)-Naphthalenone, 3,4-dihydro-3,4,6,8-tetrahydroxy-, (3R-cis)-; 61247-28-7; cis-4-hydroxyscytalone; UNII-Q07OBO7VOA; Q27286844; 3,4-Dihydro-3beta,4beta,6,8-tetrahydroxynaphthalen-1(2H)-one
CAS 61247-28-7
PubChem CID 101997321
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: 210.18 ALogp: -0.2
HBD: 4 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 98.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.499

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.282 MDCK Permeability: 0.00000466
Pgp-inhibitor: 0.001 Pgp-substrate: 0.059
Human Intestinal Absorption (HIA): 0.458 20% Bioavailability (F20%): 0.95
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.422 Plasma Protein Binding (PPB): 49.12%
Volume Distribution (VD): 1.108 Fu: 55.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.148 CYP1A2-substrate: 0.093
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.756
CYP2D6-inhibitor: 0.029 CYP2D6-substrate: 0.232
CYP3A4-inhibitor: 0.035 CYP3A4-substrate: 0.094

ADMET: Excretion

Clearance (CL): 12.293 Half-life (T1/2): 0.691

ADMET: Toxicity

hERG Blockers: 0.051 Human Hepatotoxicity (H-HT): 0.052
Drug-inuced Liver Injury (DILI): 0.547 AMES Toxicity: 0.408
Rat Oral Acute Toxicity: 0.202 Maximum Recommended Daily Dose: 0.121
Skin Sensitization: 0.517 Carcinogencity: 0.033
Eye Corrosion: 0.003 Eye Irritation: 0.399
Respiratory Toxicity: 0.389
*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
ENC005853 1.000 D07MGA 0.365
ENC002936 1.000 D07EXH 0.280
ENC006107 1.000 D04AIT 0.273
ENC006047 0.694 D0K8KX 0.266
ENC006044 0.630 D0AZ8C 0.243
ENC004790 0.592 D0Z1FX 0.222
ENC003267 0.592 D0R6BI 0.222
ENC005067 0.592 D0R9WP 0.216
ENC005843 0.592 D0I9HF 0.215
ENC003360 0.592 D0I3RO 0.215
*Note: the compound similarity was calculated by RDKIT.