Natural Product: ENC004244

NPs Basic Information

Download MOL File
Name
Remisporine B
Molecular Formula C30H24O12
IUPAC Name*
dimethyl (1S,12S,14S,15R,27R)-8,14,23-trihydroxy-6,21-dimethyl-10,25-dioxo-3,13,18-trioxaheptacyclo[13.11.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),4,6,8,17(26),19,21,23-octaene-12,14-dicarboxylate
SMILES
CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@@H]4[C@@H]5[C@@H](C3)[C@](O[C@@]5(C6=C4OC7=CC(=CC(=C7C6=O)O)C)C(=O)OC)(C(=O)OC)O)O
InChI
InChI=1S/C30H24O12/c1-10-5-13(31)18-15(7-10)40-17-9-12-22-21(20(17)24(18)33)26-23(25(34)19-14(32)6-11(2)8-16(19)41-26)29(22,27(35)38-3)42-30(12,37)28(36)39-4/h5-8,12,21-22,31-32,37H,9H2,1-4H3/t12-,21-,22+,29+,30+/m1/s1
InChIKey
RRGJMIUFDPLICY-JJEZGDBSSA-N
Synonyms
Remisporine B; Dimethyl (1S,12S,14S,15R,27R)-8,14,23-trihydroxy-6,21-dimethyl-10,25-dioxo-3,13,18-trioxaheptacyclo[13.11.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),4,6,8,17(26),19,21,23-octaene-12,14-dicarboxylate
CAS NA
PubChem CID 155859171
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: Xanthones

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: 576.5 ALogp: 2.9
HBD: 3 HBA: 12
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 175.0 Aromatic Rings: 7
Heavy Atoms: 42 QED Weighted: 0.297

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.945 MDCK Permeability: 0.00003070
Pgp-inhibitor: 0.2 Pgp-substrate: 0.352
Human Intestinal Absorption (HIA): 0.339 20% Bioavailability (F20%): 0.049
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.025 Plasma Protein Binding (PPB): 86.99%
Volume Distribution (VD): 0.855 Fu: 9.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.054 CYP1A2-substrate: 0.993
CYP2C19-inhibitor: 0.624 CYP2C19-substrate: 0.804
CYP2C9-inhibitor: 0.862 CYP2C9-substrate: 0.072
CYP2D6-inhibitor: 0.048 CYP2D6-substrate: 0.22
CYP3A4-inhibitor: 0.468 CYP3A4-substrate: 0.923

ADMET: Excretion

Clearance (CL): 1.102 Half-life (T1/2): 0.047

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.941
Drug-inuced Liver Injury (DILI): 0.984 AMES Toxicity: 0.183
Rat Oral Acute Toxicity: 0.993 Maximum Recommended Daily Dose: 0.85
Skin Sensitization: 0.062 Carcinogencity: 0.052
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.027
*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
ENC003641 1.000 D06GCK 0.243
ENC004290 0.401 D0K8KX 0.241
ENC002523 0.382 D0FX2Q 0.240
ENC003136 0.380 D03RTK 0.237
ENC002462 0.378 D0Q0PR 0.232
ENC005168 0.358 D06NSS 0.228
ENC001749 0.357 D0G7IY 0.228
ENC005167 0.346 D04AIT 0.227
ENC002197 0.343 D0R6RC 0.226
ENC004756 0.343 D01XWG 0.225
*Note: the compound similarity was calculated by RDKIT.