Rhodocorane H

ID: ALA4639780

Chembl Id: CHEMBL4639780

PubChem CID: 156015334

Max Phase: Preclinical

Molecular Formula: C14H20O2

Molecular Weight: 220.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C/C(=C2/[C@H](C)CC[C@@H]2C(C)C)OC1=O

Standard InChI:  InChI=1S/C14H20O2/c1-8(2)11-6-5-9(3)13(11)12-7-10(4)14(15)16-12/h7-9,11H,5-6H2,1-4H3/b13-12+/t9-,11-/m1/s1

Standard InChI Key:  ZWHNOXXXHSMWIW-YKYPZQJLSA-N

Alternative Forms

1. Parent:

   

   ALA4639780

   ---

Molecule Features

Natural Product: No

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: 220.31

Molecular Weight (Monoisotopic): 220.1463

AlogP: 3.45

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.63

Np Likeness Score: 1.85

References

1. Sandargo B, Michehl M, Stadler M, Surup F..  (2020)  Antifungal Sesquiterpenoids, Rhodocoranes, from Submerged Cultures of the Wrinkled Peach Mushroom, Rhodotus palmatus.,  83  (3): [PMID:31820970] [10.1021/acs.jnatprod.9b00871]

Source

Source(1):

• Scientific Literature