Natural Product: ENC003816

NPs Basic Information

Download MOL File
Name
Secalonic acid F1
Molecular Formula C32H30O14
IUPAC Name*
methyl (3S,4S,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILES
C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@@H]([C@H]([C@@]6(O5)C(=O)OC)O)C)O)O[C@]2([C@H]1O)C(=O)OC)O
InChI
InChI=1S/C32H30O14/c1-11-9-17(35)22-25(38)20-18(45-31(22,27(11)39)29(41)43-3)8-6-13(23(20)36)14-5-7-15(33)19-24(37)21-16(34)10-12(2)28(40)32(21,30(42)44-4)46-26(14)19/h5-8,11-12,27-28,33,36-40H,9-10H2,1-4H3/t11-,12-,27-,28+,31+,32+/m0/s1
InChIKey
MWYDTJPKJVWDTM-XIBZLVKHSA-N
Synonyms
Secalonic acid F1
CAS NA
PubChem CID 139589452
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthenes

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: 638.6 ALogp: 3.1
HBD: 6 HBA: 14
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 227.0 Aromatic Rings: 6
Heavy Atoms: 46 QED Weighted: 0.266

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.755 MDCK Permeability: 0.00000850
Pgp-inhibitor: 0.574 Pgp-substrate: 0.995
Human Intestinal Absorption (HIA): 0.482 20% Bioavailability (F20%): 0.035
30% Bioavailability (F30%): 0.787

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.014 Plasma Protein Binding (PPB): 85.93%
Volume Distribution (VD): 0.749 Fu: 8.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.896
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.113
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.092
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.129
CYP3A4-inhibitor: 0.733 CYP3A4-substrate: 0.248

ADMET: Excretion

Clearance (CL): 4.267 Half-life (T1/2): 0.034

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.927
Drug-inuced Liver Injury (DILI): 0.955 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.943 Maximum Recommended Daily Dose: 0.138
Skin Sensitization: 0.077 Carcinogencity: 0.027
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.082
*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
ENC000954 0.879 D01XWG 0.275
ENC000983 0.879 D0T5XN 0.274
ENC000710 0.879 D07VLY 0.271
ENC003348 0.729 D0C9XJ 0.271
ENC003346 0.654 D01XDL 0.269
ENC003347 0.591 D0FX2Q 0.266
ENC002870 0.588 D0J2NK 0.265
ENC005885 0.586 D07JHH 0.265
ENC001991 0.558 D08LTU 0.263
ENC001969 0.552 D0H1AR 0.261
*Note: the compound similarity was calculated by RDKIT.