Natural Product: ENC005541

NPs Basic Information

Download MOL File
Name
8-demethoxy-10-deoxysteffimycin B
Molecular Formula C28H32O11
IUPAC Name*
4,6,9-trihydroxy-7-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-2-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILES
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C(OC1OC(C)C(OC)C(O)C1OC)CC(C)(O)C3
InChI
InChI=1S/C28H32O11/c1-11-25(36-4)24(33)26(37-5)27(38-11)39-17-10-28(2,34)9-12-6-14-20(22(31)18(12)17)23(32)19-15(21(14)30)7-13(35-3)8-16(19)29/h6-8,11,17,24-27,29,31,33-34H,9-10H2,1-5H3
InChIKey
RPBBLWPRKUUHJZ-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Anthracyclines
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Anthracyclines

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 544.55 ALogp: 1.8
HBD: 4 HBA: 11
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 161.2 Aromatic Rings: 5
Heavy Atoms: 39 QED Weighted: 0.373

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.131 MDCK Permeability: 0.00000795
Pgp-inhibitor: 0.008 Pgp-substrate: 0.989
Human Intestinal Absorption (HIA): 0.841 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.034

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 90.10%
Volume Distribution (VD): 0.715 Fu: 18.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.12 CYP1A2-substrate: 0.946
CYP2C19-inhibitor: 0.008 CYP2C19-substrate: 0.098
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.153
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.162
CYP3A4-inhibitor: 0.096 CYP3A4-substrate: 0.124

ADMET: Excretion

Clearance (CL): 5.026 Half-life (T1/2): 0.209

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.384
Drug-inuced Liver Injury (DILI): 0.956 AMES Toxicity: 0.545
Rat Oral Acute Toxicity: 0.061 Maximum Recommended Daily Dose: 0.247
Skin Sensitization: 0.707 Carcinogencity: 0.081
Eye Corrosion: 0.003 Eye Irritation: 0.04
Respiratory Toxicity: 0.349
*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.