ID: ALA2087613

Max Phase: Preclinical

Molecular Formula: C54H84Na4O18S4

Molecular Weight: 1153.55

Molecule Type: Small molecule

Representations

Synonyms (1): Manadosterol B
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1CC(C)(C)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1CC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C54H88O18S4.4Na/c1-29(36-12-14-39-34-24-46(69-73(57,58)59)43-22-32(55)16-19-53(43,8)41(34)17-20-51(36,39)6)10-11-38-33(30(2)27-50(38,4)5)23-45(56)31(3)37-13-15-40-35-25-47(70-74(60,61)62)44-26-48(71-75(63,64)65)49(72-76(66,67)68)28-54(44,9)42(35)18-21-52(37,40)7;;;;/h10-11,29,31-49,55-56H,2,12-28H2,1,3-9H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4/b11-10+;;;;/t29-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44-,45?,46+,47+,48+,49+,51-,52-,53-,54-;;;;/m1..../s1

Standard InChI Key:  VDLDXYJEDMPPHW-HUKAVQLPSA-J

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: 1153.55

Molecular Weight (Monoisotopic): 1152.4853

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. Ushiyama S, Umaoka H, Kato H, Suwa Y, Morioka H, Rotinsulu H, Losung F, Mangindaan RE, de Voogd NJ, Yokosawa H, Tsukamoto S..  (2012)  Manadosterols A and B, sulfonated sterol dimers inhibiting the Ubc13-Uev1A interaction, isolated from the marine sponge Lissodendryx fibrosa.,  75  (8): [PMID:22873794] [10.1021/np300352u]

Source

Source(1):

• Scientific Literature