ID: ALA3982477

Max Phase: Preclinical

Molecular Formula: C87H110O47

Molecular Weight: 1907.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C[C@@H](c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2c1c(O)c([C@H](CCc1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1)c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(O)c2[C@@H](CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C87H110O47/c88-23-47-57(97)66(106)73(113)81(128-47)120-33-8-1-30(2-9-33)5-14-39(37-16-12-35(122-83-75(115)68(108)59(99)49(25-90)130-83)20-44(37)125-85-77(117)70(110)61(101)51(27-92)132-85)54-64(104)55(80-56(65(54)105)42(96)22-43(124-80)32-7-18-41(95)46(19-32)127-87-79(119)72(112)63(103)53(29-94)134-87)40(15-6-31-3-10-34(11-4-31)121-82-74(114)67(107)58(98)48(24-89)129-82)38-17-13-36(123-84-76(116)69(109)60(100)50(26-91)131-84)21-45(38)126-86-78(118)71(111)62(102)52(28-93)133-86/h1-4,7-13,16-21,39-40,43,47-53,57-63,66-79,81-95,97-119H,5-6,14-15,22-29H2/t39-,40+,43+,47-,48-,49-,50-,51-,52-,53-,57-,58-,59-,60-,61-,62-,63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,81-,82-,83-,84-,85-,86-,87-/m1/s1

Standard InChI Key:  VUFXQDJZVXBSFR-YNYGSYSMSA-N

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

Properties

Molecular Weight: 1907.79

Molecular Weight (Monoisotopic): 1906.6217

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Campana PR, Coleman CM, Sousa LP, Teixeira MM, Ferreira D, Braga FC..  (2016)  Mansoins C-F, Oligomeric Flavonoid Glucosides Isolated from Mansoa hirsuta Fruits with Potential Anti-inflammatory Activity.,  79  (9): [PMID:27548746] [10.1021/acs.jnatprod.6b00390]

Source

Source(1):

• Scientific Literature