NA

ID: ALA3774587

Chembl Id: CHEMBL3774587

PubChem CID: 101880840

Max Phase: Preclinical

Molecular Formula: C35H40O11

Molecular Weight: 636.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC[C@@]12[C@@H](OC(C)=O)CC[C@@H](C)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1)[C@H]3OC(C)=O

Standard InChI:  InChI=1S/C35H40O11/c1-20-17-18-26(42-22(3)37)34(19-41-21(2)36)30(45-32(40)25-15-11-8-12-16-25)28(44-31(39)24-13-9-7-10-14-24)27-29(43-23(4)38)35(20,34)46-33(27,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26+,27-,28-,29-,30-,34+,35-/m1/s1

Standard InChI Key:  SYMROPCAWOJPQD-SPIKHJKTSA-N

Alternative Forms

1. Parent:

   

   ALA3774587

   [(1S,2R,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate

Molecule Features

Natural Product: No

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: 636.69

Molecular Weight (Monoisotopic): 636.2571

AlogP: 4.46

#Rotatable Bonds: 8

Polar Surface Area: 140.73

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.30

Np Likeness Score: 2.05

References

1. Núñez MJ, Jiménez IA, Mendoza CR, Chavez-Sifontes M, Martinez ML, Ichiishi E, Tokuda R, Tokuda H, Bazzocchi IL..  (2016)  Dihydro-β-agarofuran sesquiterpenes from celastraceae species as anti-tumour-promoting agents: Structure-activity relationship.,  111  [PMID:26854381] [10.1016/j.ejmech.2016.01.049]

2. 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]

Source

Source(1):

• Scientific Literature