adametacorenol B

ID: ALA3581170

Chembl Id: CHEMBL3581170

PubChem CID: 122178658

Max Phase: Preclinical

Molecular Formula: C17H26O4

Molecular Weight: 294.39

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(CO)[C@@H](O)C2

Standard InChI:  InChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3/t11-,14-,15+,16-,17-/m0/s1

Standard InChI Key:  BRGWKDBQHPDPAZ-WZYMBKROSA-N

Alternative Forms

1. Parent:

   

   ALA3581170

   ---

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: 294.39

Molecular Weight (Monoisotopic): 294.1831

AlogP: 2.21

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: ┄

Heavy Atoms: 21

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