ID: ALA3577192

Max Phase: Preclinical

Molecular Formula: C21H22O6

Molecular Weight: 370.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC[C@]12C[C@@]3(OCOC3=CC1=O)[C@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2

Standard InChI:  InChI=1S/C21H22O6/c1-4-5-20-9-21(17(8-16(20)22)25-11-27-21)12(2)18(20)13-6-14(23-3)19-15(7-13)24-10-26-19/h4,6-8,12,18H,1,5,9-11H2,2-3H3/t12-,18-,20+,21-/m1/s1

Standard InChI Key:  VMBFNOIPGQFDTB-XFHMVGKKSA-N

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

Properties

Molecular Weight: 370.40

Molecular Weight (Monoisotopic): 370.1416

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: 2.26

References

1. Rakotondraibe LH, Graupner PR, Xiong Q, Olson M, Wiley JD, Krai P, Brodie PJ, Callmander MW, Rakotobe E, Ratovoson F, Rasamison VE, Cassera MB, Hahn DR, Kingston DG, Fotso S..  (2015)  Neolignans and other metabolites from Ocotea cymosa from the Madagascar rain forest and their biological activities.,  78  (3): [PMID:25650896] [10.1021/np5008153]

Source

Source(1):

• Scientific Literature