NPASS Natural Product

Natural Product: NPC100333

Natural Product ID:	NPC100333
Common Name:	Borapetoside D
IUPAC Name:
Synonyms:	Borapetoside D
Molecular Formula:	C33H46O16
Standard InCHIKey:	RDANOZJKKFLLEO-KBAPQYMASA-N
Standard InCHI:	InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3cocc3)C[C@]3(C)[C@H]4C[C@@H]([C@@]5([C@H]3CCC=C5C(=O)OC)C)OC4=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO26700	Tinospora crispa	Species	Menispermaceae	Eukaryota				PMID[20356064]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	10000	nM	18356045
NPT886	Cell Line	NIH3T3	Mus musculus	IC50	>	10000	nM	14738379

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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 NPC100333 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	262
0.1-0.2	1012
0.2-0.3	2192
0.3-0.4	3757
0.4-0.5	6668
0.5-0.6	7133
0.6-0.7	7091
0.7-0.8	2455
0.8-0.85	180
0.85-0.9	113
0.9-0.95	21
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.8314	Intermediate Similarity	NPC471632
0.8323	Intermediate Similarity	NPC470939
0.8323	Intermediate Similarity	NPC310830
0.8323	Intermediate Similarity	NPC472767
0.8324	Intermediate Similarity	NPC478177

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC100333 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	266
0.1-0.2	854
0.2-0.3	2076
0.3-0.4	2664
0.4-0.5	2046
0.5-0.6	925
0.6-0.7	277
0.7-0.8	50
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6433	Remote Similarity	NPD447	Suspended
0.6436	Remote Similarity	NPD3926	Phase 2
0.6436	Remote Similarity	NPD4107	Approved
0.6437	Remote Similarity	NPD5763	Approved
0.6437	Remote Similarity	NPD5762	Approved

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Structure

NPC100333 OpenBabel07101719522D 49 54 0 0 1 0 0 0 0 0999 V2000 -4.2575 -1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1383 2.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1031 -1.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -0.2929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4300 -0.7412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9817 0.9319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9136 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6888 0.2247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2065 2.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 0.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8795 1.7083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -1.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1452 1.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 15 2 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 44 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 32 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 15 28 1 0 0 0 0 15 33 1 0 0 0 0 16 29 1 0 0 0 0 16 32 1 1 0 0 0 17 10 1 1 0 0 0 17 46 1 0 0 0 0 18 11 1 1 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 13 1 1 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 32 1 6 0 0 0 20 33 1 0 0 0 0 21 33 1 1 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 6 0 0 0 23 25 1 0 0 0 0 23 36 1 6 0 0 0 24 26 1 0 0 0 0 24 37 1 1 0 0 0 25 27 1 0 0 0 0 25 38 1 1 0 0 0 26 30 1 0 0 0 0 26 39 1 6 0 0 0 27 31 1 0 0 0 0 27 40 1 6 0 0 0 28 41 2 0 0 0 0 28 43 1 0 0 0 0 29 42 2 0 0 0 0 29 49 1 0 0 0 0 30 45 1 1 0 0 0 30 47 1 0 0 0 0 31 46 1 1 0 0 0 31 48 1 0 0 0 0 32 1 1 6 0 0 0 33 2 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	46886851
ChEMBL	CHEMBL1097582
ZINC

Physicochemical Properties

Molecular Weight:	698.28
ALogP:	-2.9187
MLogP:	3.33
XLogP:	-0.358
# Rotatable Bonds:	21
Polar Surface Area:	244.27
# H-Bond Aceptor:	15
# H-Bond Donor:	7
# Rings:	6
# Heavy Atoms:	49

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