ID: ALA4581280

Max Phase: Preclinical

Molecular Formula: C102H164O48

Molecular Weight: 2158.39

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]8O[C@H](C)[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/C102H164O48/c1-17-97(12,130)27-19-21-42(4)84(128)143-77-44(6)135-90(75(125)70(77)120)150-98(13,18-2)28-20-22-41(3)83(127)141-57-34-102(94(129)149-93-82(68(118)62(112)51(37-105)139-93)148-89-76(126)79(145-87-73(123)65(115)60(110)49(35-103)136-87)78(45(7)134-89)144-86-72(122)63(113)52(38-106)138-86)32-31-100(15)46(47(102)33-95(57,8)9)23-24-55-99(14)29-26-56(96(10,11)54(99)25-30-101(55,100)16)142-92-81(147-88-74(124)66(116)61(111)50(36-104)137-88)69(119)64(114)53(140-92)40-132-91-80(67(117)58(108)43(5)133-91)146-85-71(121)59(109)48(107)39-131-85/h17-18,21,23,41,43-45,47-82,85-93,103-126,130H,1-2,19-20,22,24-40H2,3-16H3/b42-21+/t41?,43-,44-,45+,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-,82-,85+,86+,87+,88+,89+,90+,91-,92+,93+,97-,98-,99+,100-,101-,102-/m1/s1

Standard InChI Key:  COIGEIDFLZDTRZ-DFJBPJKKSA-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: 2158.39

Molecular Weight (Monoisotopic): 2157.0392

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