adametacorenol A

ID: ALA3581169

Chembl Id: CHEMBL3581169

PubChem CID: 122178657

Max Phase: Preclinical

Molecular Formula: C17H26O3

Molecular Weight: 278.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(C)[C@@H](O)C2

Standard InChI:  InChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,12,14-16,19H,1,7-9H2,2-5H3/t12-,14-,15+,16-,17-/m0/s1

Standard InChI Key:  WATWOEXGUMDWTP-RKOFLFEYSA-N

Alternative Forms

1. Parent:

   

   ALA3581169

   ---

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: 278.39

Molecular Weight (Monoisotopic): 278.1882

AlogP: 3.24

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: 2.99

References

1. Liu Y, Li XM, Meng LH, Jiang WL, Xu GM, Huang CG, Wang BG..  (2015)  Bisthiodiketopiperazines and Acorane Sesquiterpenes Produced by the Marine-Derived Fungus Penicillium adametzioides AS-53 on Different Culture Media.,  78  (6): [PMID:26039736] [10.1021/acs.jnatprod.5b00102]

Source

Source(1):

• Scientific Literature