proceraoside B

ID: ALA4561300

Chembl Id: CHEMBL4561300

PubChem CID: 155543360

Max Phase: Preclinical

Molecular Formula: C96H154O43

Molecular Weight: 1996.25

Molecule Type: Unknown

Names and Identifiers

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(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@@H]1C

Standard InChI:  InChI=1S/C96H154O43/c1-17-91(12,121)27-19-21-41(4)79(119)133-73-43(6)126-85(71(116)66(73)111)139-92(13,18-2)28-20-22-40(3)78(118)131-55-34-96(88(120)138-87-77(65(110)59(104)49(36-98)129-87)137-84-72(117)75(135-83-70(115)62(107)58(103)48(35-97)127-83)74(44(7)125-84)134-82-68(113)60(105)50(37-99)128-82)32-31-94(15)45(46(96)33-89(55,8)9)23-24-53-93(14)29-26-54(90(10,11)52(93)25-30-95(53,94)16)132-81-69(114)63(108)61(106)51(130-81)39-123-86-76(64(109)56(101)42(5)124-86)136-80-67(112)57(102)47(100)38-122-80/h17-18,21,23,40,42-44,46-77,80-87,97-117,121H,1-2,19-20,22,24-39H2,3-16H3/b41-21+/t40?,42-,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-,80+,81+,82+,83+,84+,85+,86-,87+,91-,92-,93+,94-,95-,96-/m1/s1

Standard InChI Key:  YOHZLVCPJGMXDC-JGENGPSXSA-N

Alternative Forms

1. Parent:

   

   ALA4561300

   ---

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

Calculated Properties

Molecular Weight: 1996.25

Molecular Weight (Monoisotopic): 1994.9864

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CX Basic pKa: ┄

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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