Details of the Drug

General Information of Drug (ID: DM4SKYA)

Drug Name

CLEMATOMANDSHURICA SAPONIN A

Synonyms

CHEMBL526701; BDBM50241847; 6)-[(3-O-isoferuloyl)-beta-D-glucopyranosyl]-(1-> 3)-alph-L-rhamnopyranosyl-(1-> 2)-alpha-L-arabinopyranosyloleanolicacid 28-O-alph-L-rhamnopyranosyl-(1-&gt

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1984.1

Logarithm of the Partition Coefficient (xlogp)

-4.8

Rotatable Bond Count (rotbonds)

28

Hydrogen Bond Donor Count (hbonddonor)

24

Hydrogen Bond Acceptor Count (hbondacc)

46

Chemical Identifiers

Formula: C92H142O46
IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Canonical SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4CO[C@H]([C@@H]([C@@H]4O)O)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6O[C@H]7CC[C@]8([C@H](C7(C)C)CC[C@@]9([C@@H]8CC=C1[C@]9(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)OC(=O)/C=C/C1=CC(=C(C=C1)OC)O)O)O)O)O
InChI: InChI=1S/C92H142O46/c1-34-52(98)60(106)65(111)77(124-34)121-33-47-59(105)74(133-51(97)17-13-37-12-15-42(119-11)40(95)26-37)70(116)84(131-47)136-75-58(104)43(28-93)127-83(71(75)117)130-46-32-123-79(64(110)57(46)103)135-73-54(100)36(3)126-82(69(73)115)137-76-55(101)41(96)30-120-85(76)132-50-19-20-89(8)48(88(50,6)7)18-21-91(10)49(89)16-14-38-39-27-87(4,5)22-24-92(39,25-23-90(38,91)9)86(118)138-81-67(113)62(108)56(102)45(129-81)31-122-78-68(114)63(109)72(44(29-94)128-78)134-80-66(112)61(107)53(99)35(2)125-80/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48-,49+,50-,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-,83-,84-,85-,89-,90+,91+,92-/m0/s1
InChIKey: NPRWMYIWVVAUEC-KQFZDZHOSA-N