Trichodermol

ID: ALA2047177

Chembl Id: CHEMBL2047177

Cas Number: 2198-93-8

PubChem CID: 12315016

Max Phase: Preclinical

Molecular Formula: C15H22O3

Molecular Weight: 250.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Trichodermol | Trichodermol|Roridin C|2198-93-8|709J50QEIQ|(2S,2'R,4'R,5'S,5a'R,9a'R)-5',5a',8'-trimethyl-2',3',4',5',5a',6',7',9a'-octahydrospiro[oxirane-2,10'-[2,5]methanobenzo[b]oxepin]-4'-ol|TRICHODERMOL [MI]|UNII-709J50QEIQ|CHEMBL2047177|AKOS040754249|12,13-Epoxytrichothec-9-en-4|A-ol|BRN 1287601|12,13-Epoxytrichothec-9-en-4-beta-ol|Trichothec-9-en-4-beta-ol, 12,13-epoxy-|(4-beta)-12,13-Epoxytrichothec-9-en-4-ol|4.BETA.-HYDROXY-12,13-EPOXYTRICHOTHEC-9-ENE|Q26840798|Trichothec-9-en-4-ol, 12,Show More⌵

Canonical SMILES:  CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@](C)([C@@]2(C)CC1)[C@]31CO1

Standard InChI:  InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1

Standard InChI Key:  XSUVNTHNQMGPIL-LACSLYJWSA-N

Alternative Forms

1. Parent:

   

   ALA2047177

   TRICHODERMOL

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 250.34

Molecular Weight (Monoisotopic): 250.1569

AlogP: 2.04

#Rotatable Bonds: 0

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 3.86

References

1. Rukachaisirikul V, Rodglin A, Sukpondma Y, Phongpaichit S, Buatong J, Sakayaroj J..  (2012)  Phthalide and isocoumarin derivatives produced by an Acremonium sp. isolated from a mangrove Rhizophora apiculata.,  75  (5): [PMID:22524636] [10.1021/np200885e]

2. Klaiklay S, Rukachaisirikul V, Saithong S, Phongpaichit S, Sakayaroj J..  (2019)  Trichothecenes from a Soil-Derived Trichoderma brevicompactum.,  82  (4): [PMID:30860372] [10.1021/acs.jnatprod.8b00205]

Source

Source(1):

• Scientific Literature