NPs Basic Information

Name
Secopenitrem D
Molecular Formula C37H47NO4
IUPAC Name*
(2S,3R,6S,8R,9R,12S,15S,20S,21S,23S)-21-(2-hydroxypropan-2-yl)-2,3-dimethyl-24-methylidene-8-prop-1-en-2-yl-7-oxa-30-azaoctacyclo[15.13.0.02,15.03,12.06,11.018,29.019,26.020,23]triaconta-1(17),10,18(29),19(26),27-pentaene-9,12-diol
SMILES
CC(=C)[C@@H]1[C@@H](C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C(C4)C6=C(N5)C=CC7=C6[C@H]8[C@H](C[C@@H]8C(C)(C)O)C(=C)C7)C)O)C)O
InChI
InChI=1S/C37H47NO4/c1-18(2)32-27(39)17-24-28(42-32)11-12-35(6)36(7)21(10-13-37(24,35)41)15-23-31-26(38-33(23)36)9-8-20-14-19(3)22-16-25(34(4,5)40)30(22)29(20)31/h8-9,17,21-22,25,27-28,30,32,38-41H,1,3,10-16H2,2,4-7H3/t21-,22+,25-,27+,28-,30-,32+,35+,36+,37+/m0/s1
InChIKey
YZQRMJFPWMHAJV-ZBPZTRHESA-N
Synonyms
Secopenitrem D; CHEMBL3928169
CAS NA
PubChem CID 122394031
ChEMBL ID CHEMBL3928169
*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

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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: 569.8 ALogp: 4.8
HBD: 4 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 85.7 Aromatic Rings: 8
Heavy Atoms: 42 QED Weighted: 0.325

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.281 MDCK Permeability: 0.00000970
Pgp-inhibitor: 0.96 Pgp-substrate: 0.885
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.941
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.852 Plasma Protein Binding (PPB): 86.00%
Volume Distribution (VD): 2.015 Fu: 6.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.044 CYP1A2-substrate: 0.928
CYP2C19-inhibitor: 0.212 CYP2C19-substrate: 0.661
CYP2C9-inhibitor: 0.338 CYP2C9-substrate: 0.091
CYP2D6-inhibitor: 0.073 CYP2D6-substrate: 0.174
CYP3A4-inhibitor: 0.853 CYP3A4-substrate: 0.906

ADMET: Excretion

Clearance (CL): 7.336 Half-life (T1/2): 0.009

ADMET: Toxicity

hERG Blockers: 0.819 Human Hepatotoxicity (H-HT): 0.242
Drug-inuced Liver Injury (DILI): 0.139 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.988 Maximum Recommended Daily Dose: 0.967
Skin Sensitization: 0.117 Carcinogencity: 0.948
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.991
*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.