Natural Product: NPC477466

Natural Product ID:  NPC477466
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C76H110O32
Standard InCHIKey:  VLECVQIWMOLKCA-AZBJESKUSA-N
Standard InCHI:  InChI=1S/C76H110O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-19,32-33,36-42,44-61,64-69,77-79,81-91,95H,20-31H2,1-9H3,(H,92,93)/t32-,33-,36?,37?,38?,39?,40?,41+,42-,44-,45?,46+,47-,48?,49?,50-,51?,52-,53-,54-,55?,56?,57?,58-,59-,60-,61-,64?,65-,66?,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1
Canonical SMILES:  OCC1O[C@@H](O[C@@H]2[C@@H](OC([C@H](C2O[C@@H]2OC(CO)[C@@H](C([C@@H]2OC2O[C@@H](C)C([C@@H](C2OC2O[C@@H](C)[C@@H](C([C@@H]2O)O)O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC[C@]34[C@@]2(C)C[C@H]([C@@]2(C4CC(C)(C)[C@H]([C@@H]2OC(=O)CCc2ccccc2)OC(=O)c2ccccc2)[C@H](O3)O)O)C)C)[C@H](C([C@@H]1O)O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC477466 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC477466 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   44388620
ChEMBL   CHEMBL429718
ZINC  

Physicochemical Properties

Molecular Weight:  1534.70
ALogP:  -6.6403
MLogP:  6.3
XLogP:  6.841
# Rotatable Bonds:  46
Polar Surface Area:  494.88
# H-Bond Aceptor:  32
# H-Bond Donor:  16
# Rings:  13
# Heavy Atoms:  108

Download Data

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Similar NPs/Drugs