ID: ALA1169868

Max Phase: Preclinical

Molecular Formula: C60H99NaO23S

Molecular Weight: 1221.50

Molecule Type: Small molecule

Representations

Synonyms (1): symbiopolyol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=CCC/C=C/C=C/C=C/CC/C=C/[C@@H](O)[C@H](O)[C@@H]1O[C@@H]([C@H](O)[C@@H](O)C(=C)CC[C@@H](O)[C@H]2C[C@@H](O)[C@@H](O)[C@H]([C@@H](O)[C@H](O)/C=C(\C)CC[C@H](O)C[C@H](O)[C@H](O)C(C)C(O)C(O)C/C=C/CC(O)/C=C/CCCCCOS(=O)(=O)[O-])O2)C[C@@H](O)[C@H]1O.[Na+]

Standard InChI:  InChI=1S/C60H100O23S.Na/c1-5-6-7-8-9-10-11-12-13-14-17-20-26-44(65)54(73)59-57(76)48(69)36-50(83-59)58(77)51(70)38(3)29-31-42(63)49-35-47(68)56(75)60(82-49)55(74)45(66)33-37(2)28-30-41(62)34-46(67)53(72)39(4)52(71)43(64)27-22-21-25-40(61)24-19-16-15-18-23-32-81-84(78,79)80;/h5,8-13,19-22,24,26,33,39-77H,1,3,6-7,14-18,23,25,27-32,34-36H2,2,4H3,(H,78,79,80);/q;+1/p-1/b9-8+,11-10+,13-12+,22-21+,24-19+,26-20+,37-33+;/t39?,40?,41-,42+,43?,44+,45+,46-,47+,48+,49+,50+,51-,52?,53+,54-,55-,56+,57+,58-,59-,60-;/m0./s1

Standard InChI Key:  FTLCRLMIOGRCRI-ZJJHBUFWSA-M

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: 1221.50

Molecular Weight (Monoisotopic): 1220.6376

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. Hanif N, Ohno O, Kitamura M, Yamada K, Uemura D..  (2010)  Symbiopolyol, a VCAM-1 inhibitor from a symbiotic dinoflagellate of the jellyfish Mastigias papua.,  73  (7): [PMID:20557071] [10.1021/np100221k]

Source

Source(1):

• Scientific Literature