ID: ALA4451985

Max Phase: Preclinical

Molecular Formula: C101H162O48

Molecular Weight: 2144.36

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@](C)(C=C)CCCC(C)C(=O)O[C@H]2C[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@@H]1C

Standard InChI:  InChI=1S/C101H162O48/c1-16-96(11,129)26-18-20-42(4)83(127)142-76-43(5)134-89(74(124)69(76)119)149-97(12,17-2)27-19-21-41(3)82(126)140-57-33-101(93(128)148-92-81(67(117)62(112)51(36-104)138-92)147-88-75(125)78(144-86-72(122)65(115)60(110)49(34-102)135-86)77(44(6)133-88)143-85-71(121)63(113)52(37-105)137-85)31-30-99(14)45(46(101)32-94(57,7)8)22-23-55-98(13)28-25-56(95(9,10)54(98)24-29-100(55,99)15)141-91-80(146-87-73(123)66(116)61(111)50(35-103)136-87)68(118)64(114)53(139-91)40-132-90-79(59(109)48(107)39-131-90)145-84-70(120)58(108)47(106)38-130-84/h16-17,20,22,41,43-44,46-81,84-92,102-125,129H,1-2,18-19,21,23-40H2,3-15H3/b42-20+/t41?,43-,44+,46+,47-,48+,49-,50-,51-,52+,53-,54+,55-,56+,57+,58+,59+,60-,61-,62-,63+,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,84+,85+,86+,87+,88+,89+,90+,91+,92+,96-,97-,98+,99-,100-,101-/m1/s1

Standard InChI Key:  RJYCFZULMUUEAO-FIOGVEHESA-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: 2144.36

Molecular Weight (Monoisotopic): 2143.0236

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. Zhang J, Akihisa T, Kurita M, Kikuchi T, Zhu WF, Ye F, Dong ZH, Liu WY, Feng F, Xu J..  (2018)  Melanogenesis-Inhibitory and Cytotoxic Activities of Triterpene Glycoside Constituents from the Bark of Albizia procera.,  81  (12): [PMID:30520635] [10.1021/acs.jnatprod.8b00167]

Source

Source(1):

• Scientific Literature