Natural Product: ENC003042

NPs Basic Information

Download MOL File
Name
7,19-dihydroxy-5-(2-hydroxypropyl)-21-[(2R)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione
Molecular Formula C29H26O10
IUPAC Name*
7,19-dihydroxy-5-(2-hydroxypropyl)-21-[(2R)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione
SMILES
C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)CC(C)O)O
InChI
InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11?/m1/s1
InChIKey
MXLWQNCWIIZUQT-NFJWQWPMSA-N
Synonyms
CERCOSPORIN; 35082-49-6
CAS NA
PubChem CID 90471707
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Perylenequinones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Perylenequinones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 534.5 ALogp: 4.0
HBD: 4 HBA: 10
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 152.0 Aromatic Rings: 6
Heavy Atoms: 39 QED Weighted: 0.187

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.218 MDCK Permeability: 0.00000859
Pgp-inhibitor: 0.302 Pgp-substrate: 0.677
Human Intestinal Absorption (HIA): 0.202 20% Bioavailability (F20%): 0
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 80.33%
Volume Distribution (VD): 1.089 Fu: 20.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.399 CYP1A2-substrate: 0.694
CYP2C19-inhibitor: 0.151 CYP2C19-substrate: 0.128
CYP2C9-inhibitor: 0.702 CYP2C9-substrate: 0.914
CYP2D6-inhibitor: 0.063 CYP2D6-substrate: 0.186
CYP3A4-inhibitor: 0.088 CYP3A4-substrate: 0.064

ADMET: Excretion

Clearance (CL): 1.187 Half-life (T1/2): 0.164

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.064
Drug-inuced Liver Injury (DILI): 0.867 AMES Toxicity: 0.327
Rat Oral Acute Toxicity: 0.056 Maximum Recommended Daily Dose: 0.496
Skin Sensitization: 0.309 Carcinogencity: 0.267
Eye Corrosion: 0.003 Eye Irritation: 0.401
Respiratory Toxicity: 0.078
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.