Myrothecine E

ID: ALA4513960

PubChem CID: 155539080

Max Phase: Preclinical

Molecular Formula: C29H36O11

Molecular Weight: 560.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12[C@H]3C[C@H]4O[C@@H]5[C@H](C[C@]41O)[C@@](C)(O)CC[C@@]52COC(=O)/C=C1\CCO[C@@]2(CC/C=C\C(=O)O3)[C@H](O)C(=O)O[C@H]12

Standard InChI:  InChI=1S/C29H36O11/c1-25(34)8-9-27-14-36-20(31)11-15-6-10-37-28(21(32)24(33)40-22(15)28)7-4-3-5-19(30)38-17-12-18-29(35,26(17,27)2)13-16(25)23(27)39-18/h3,5,11,16-18,21-23,32,34-35H,4,6-10,12-14H2,1-2H3/b5-3-,15-11+/t16-,17+,18+,21+,22+,23+,25-,26+,27+,28-,29-/m0/s1

Standard InChI Key:  SEKPJWXEBCJPDB-XQGGCWSASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513960

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 560.60

Molecular Weight (Monoisotopic): 560.2258

AlogP: 0.62

#Rotatable Bonds: ┄

Polar Surface Area: 158.05

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.49

CX Basic pKa: ┄

CX LogP: 0.26

CX LogD: 0.26

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: 3.00

References

1. Shen L, Ai CZ, Song YC, Wang FW, Jiao RH, Zhang AH, Man HZ, Tan RX..  (2019)  Cytotoxic Trichothecene Macrolides Produced by the Endophytic Myrothecium roridum.,  82  (6): [PMID:31117520] [10.1021/acs.jnatprod.8b01034]

Source

Source(1):

• Scientific Literature