ID: ALA3959689

Max Phase: Preclinical

Molecular Formula: C28H36O9

Molecular Weight: 516.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1

Standard InChI:  InChI=1S/C28H36O9/c1-15-13-14-20(33-16(2)29)27(7)24(36-25(32)19-11-9-8-10-12-19)22(34-17(3)30)21-23(35-18(4)31)28(15,27)37-26(21,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20+,21-,22-,23-,24-,27+,28-/m1/s1

Standard InChI Key:  ZFYHVMQCJIKTLP-OTOYSWGPSA-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: 516.59

Molecular Weight (Monoisotopic): 516.2359

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 114.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: 2.31

References

1. Wibowo M, Levrier C, Sadowski MC, Nelson CC, Wang Q, Holst J, Healy PC, Hofmann A, Davis RA..  (2016)  Bioactive Dihydro-β-agarofuran Sesquiterpenoids from the Australian Rainforest Plant Maytenus bilocularis.,  79  (5): [PMID:27120798] [10.1021/acs.jnatprod.6b00190]

2. Mu H, Tang S, Zuo Q, Huang M, Zhao W..  (2021)  Dihydro-β-agarofuran-Type Sesquiterpenoids from the Seeds of Celastrus virens and Their Multidrug Resistance Reversal Activity against the KB/VCR Cell Line.,  84  (3.0): [PMID:33683135] [10.1021/acs.jnatprod.0c01182]

Source

Source(1):

• Scientific Literature