Natural Product: ENC001932

NPs Basic Information

Download MOL File
Name
Steffimycin B
Molecular Formula C29H32O13
IUPAC Name*
(2S,3S,4R)-2,5,7-trihydroxy-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@](C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)OC)OC)O)OC
InChI
InChI=1S/C29H32O13/c1-10-23(38-4)22(34)25(39-5)28(41-10)42-24-18-14(26(35)29(2,36)27(24)40-6)9-13-17(21(18)33)20(32)16-12(19(13)31)7-11(37-3)8-15(16)30/h7-10,22-25,27-28,30,33-34,36H,1-6H3/t10-,22+,23-,24+,25+,27-,28-,29+/m0/s1
InChIKey
VHJWDTPKSIFZBV-IDORXPLKSA-N
Synonyms
Steffimycin B; 54526-94-2; NSC 204855
CAS 54526-94-2
PubChem CID 9894712
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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

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: 588.6 ALogp: 0.8
HBD: 4 HBA: 13
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 188.0 Aromatic Rings: 5
Heavy Atoms: 42 QED Weighted: 0.325

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.217 MDCK Permeability: 0.00001480
Pgp-inhibitor: 0.554 Pgp-substrate: 0.999
Human Intestinal Absorption (HIA): 0.817 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.737

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.032 Plasma Protein Binding (PPB): 84.70%
Volume Distribution (VD): 0.967 Fu: 25.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.293 CYP1A2-substrate: 0.981
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.09
CYP2C9-inhibitor: 0.09 CYP2C9-substrate: 0.077
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.135
CYP3A4-inhibitor: 0.139 CYP3A4-substrate: 0.165

ADMET: Excretion

Clearance (CL): 3.725 Half-life (T1/2): 0.265

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.269
Drug-inuced Liver Injury (DILI): 0.977 AMES Toxicity: 0.438
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.075
Skin Sensitization: 0.816 Carcinogencity: 0.018
Eye Corrosion: 0.003 Eye Irritation: 0.063
Respiratory Toxicity: 0.405
*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
ENC005541 0.711 D01UBX 0.353
ENC005539 0.650 D01XWG 0.342
ENC005540 0.640 D0C9XJ 0.327
ENC001063 0.540 D07VLY 0.327
ENC005542 0.476 D01XDL 0.311
ENC003228 0.465 D0T8EH 0.308
ENC005543 0.454 D0T5XN 0.304
ENC000966 0.421 D0FX2Q 0.288
ENC004539 0.415 D07IPB 0.287
ENC005280 0.408 D06LNW 0.271
*Note: the compound similarity was calculated by RDKIT.