(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-carboxylic acid

ID: ALA4791230

PubChem CID: 162673264

Max Phase: Preclinical

Molecular Formula: C47H74O19

Molecular Weight: 943.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(O)C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[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@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C47H74O19/c1-42(2)14-15-47(60)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-34(57)35(33(56)36(65-40)38(58)59)64-41-37(31(54)29(52)23(19-49)62-41)66-39-32(55)30(53)28(51)22(18-48)61-39/h8,21-25,27-37,39-41,48-49,51-57,60H,9-19H2,1-7H3,(H,58,59)/t21-,22+,23+,24-,25+,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37+,39-,40+,41-,44-,45+,46+,47+/m0/s1

Standard InChI Key:  WEGZYJOUZWSUKZ-ZCRHZSKESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4791230

   ---

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: 943.09

Molecular Weight (Monoisotopic): 942.4824

AlogP: -0.36

#Rotatable Bonds: 9

Polar Surface Area: 312.05

Molecular Species: ACID

HBA: 18

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.36

CX Basic pKa: ┄

CX LogP: 0.36

CX LogD: -3.05

Aromatic Rings: ┄

Heavy Atoms: 66

QED Weighted: 0.10

Np Likeness Score: 2.39

References

1. Cho HM,Ha TK,Doan TP,Dhodary B,An JP,Lee BW,Yang JL,Oh WK.  (2020)  Neuroprotective Effects of Triterpenoids from Camellia japonica against Amyloid β-Induced Neuronal Damage.,  83  (7.0): [PMID:32569471] [10.1021/acs.jnatprod.9b00964]

Source

Source(1):

• Scientific Literature