ID: ALA4751802

Max Phase: Preclinical

Molecular Formula: C33H32O11

Molecular Weight: 604.61

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1cc(OC)cc(O)c1C(=O)C1CC2(CCc3cc(OC)cc(C(=O)OC)c3C2=O)C(=O)C2=C(C)OC(C)=CC21

Standard InChI:  InChI=1S/C33H32O11/c1-15-9-20-23(28(35)27-22(32(39)43-6)12-19(41-4)13-24(27)34)14-33(29(36)25(20)16(2)44-15)8-7-17-10-18(40-3)11-21(31(38)42-5)26(17)30(33)37/h9-13,20,23,34H,7-8,14H2,1-6H3

Standard InChI Key:  ZIIMZWGTLXIGJH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 604.61

Molecular Weight (Monoisotopic): 604.1945

AlogP: 4.39

#Rotatable Bonds: 6

Polar Surface Area: 151.73

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.83

CX Basic pKa:

CX LogP: 4.54

CX LogD: 4.53

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: 0.80

References

1. M Hussain FB,Al-Khdhairawi AAQ,Kok Sing H,Muhammad Low AL,Anouar EH,Thomas NF,Alias SA,Manshoor N,Weber JF.  (2020)  Structure Elucidation of the spiro-Polyketide Svalbardine B from the Arctic Fungal Endophyte Poaceicola sp. E1PB with Support from Extensive ESI-MS Interpretation.,  83  (12): [PMID:33233893] [10.1021/acs.jnatprod.9b01105]

Source

Source(1):

• Scientific Literature