Natural Product: ENC003875

NPs Basic Information

Download MOL File
Name
22-hydroxylshearinine F
Molecular Formula C37H45NO6
IUPAC Name*
(1S,4R,5S,17R,23S,26S,30R)-17,26-dihydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8,10(18),11(16),19,27-hexaen-29-one
SMILES
C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=CC8=C(C=C7N6)C9=C([C@@H]8O)C(OC(C9)(C)C)(C)C)C)O
InChI
InChI=1S/C37H45NO6/c1-31(2)17-23-19-15-24-20(14-21(19)28(40)27(23)32(3,4)43-31)22-13-18-9-10-36(41)26-16-25(39)30-33(5,6)44-37(26,42-30)12-11-34(36,7)35(18,8)29(22)38-24/h14-16,18,28,30,38,40-41H,9-13,17H2,1-8H3/t18-,28+,30-,34+,35+,36+,37-/m0/s1
InChIKey
VXLPYBLSZWNTJE-AIUUMKESSA-N
Synonyms
22-hydroxylshearinine F
CAS NA
PubChem CID 139590472
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

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: 599.8 ALogp: 2.8
HBD: 3 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Rejected
Polar Surface Area: 101.0 Aromatic Rings: 9
Heavy Atoms: 44 QED Weighted: 0.337

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.068 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.96 Pgp-substrate: 0.034
Human Intestinal Absorption (HIA): 0.03 20% Bioavailability (F20%): 0.925
30% Bioavailability (F30%): 0.223

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.96 Plasma Protein Binding (PPB): 89.22%
Volume Distribution (VD): 2.544 Fu: 6.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.988
CYP2C19-inhibitor: 0.317 CYP2C19-substrate: 0.811
CYP2C9-inhibitor: 0.459 CYP2C9-substrate: 0.045
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.831 CYP3A4-substrate: 0.939

ADMET: Excretion

Clearance (CL): 7.33 Half-life (T1/2): 0.04

ADMET: Toxicity

hERG Blockers: 0.384 Human Hepatotoxicity (H-HT): 0.513
Drug-inuced Liver Injury (DILI): 0.466 AMES Toxicity: 0.097
Rat Oral Acute Toxicity: 0.982 Maximum Recommended Daily Dose: 0.991
Skin Sensitization: 0.769 Carcinogencity: 0.971
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.99
*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
ENC002359 0.818 D0U3SY 0.217
ENC001967 0.589 D06IIB 0.213
ENC001923 0.545 D02JNM 0.208
ENC005557 0.429 D0V6OA 0.208
ENC003876 0.379 D0L2LS 0.208
ENC002168 0.377 D04GJN 0.204
ENC000836 0.373 D0W2EK 0.201
ENC001492 0.354 D0H2MO 0.200
ENC003787 0.353 D0Y2YP 0.199
ENC003329 0.341 D0Q6NZ 0.199
*Note: the compound similarity was calculated by RDKIT.