ID: ALA4246728

Max Phase: Preclinical

Molecular Formula: C36H56O5

Molecular Weight: 568.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H]1CCCCC[C@@H](C)c2cc(O)c(c(O)c2)[C@@H](CCCCO)CCCCC[C@@H](C)c2cc(O)c1c(O)c2

Standard InChI:  InChI=1S/C36H56O5/c1-4-5-16-27-17-10-6-8-14-26(3)30-23-33(40)36(34(41)24-30)28(19-12-13-20-37)18-11-7-9-15-25(2)29-21-31(38)35(27)32(39)22-29/h21-28,37-41H,4-20H2,1-3H3/t25-,26-,27+,28-/m1/s1

Standard InChI Key:  HSRXNKIXELDMBE-ZZXHUEHTSA-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: 568.84

Molecular Weight (Monoisotopic): 568.4128

AlogP: 9.85

#Rotatable Bonds: 7

Polar Surface Area: 101.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.53

CX Basic pKa:

CX LogP: 10.68

CX LogD: 10.68

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: 0.69

References

1. May DS, Chen WL, Lantvit DD, Zhang X, Krunic A, Burdette JE, Eustaquio A, Orjala J..  (2017)  Merocyclophanes C and D from the Cultured Freshwater Cyanobacterium Nostoc sp. (UIC 10110).,  80  (4): [PMID:28252962] [10.1021/acs.jnatprod.6b01175]

Source

Source(1):

• Scientific Literature