NPASS Natural Product

Natural Product: NPC475219

Natural Product ID:	NPC475219
Common Name:	Subalpinoside
IUPAC Name:	[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Synonyms:	subalpinoside
Molecular Formula:	C37H56O14
Standard InCHIKey:	YZMYUSLXATVAEH-ZKZOCXKNSA-N
Standard InCHI:	InChI=1S/C37H56O14/c1-17-33(51-34-32(44)31(43)30(42)26(15-38)50-34)24(40)13-28(47-17)49-21-7-9-35(3)20(12-21)5-6-23-22(35)8-10-36(4)29(19-11-27(41)46-16-19)25(48-18(2)39)14-37(23,36)45/h11,17,20-26,28-34,38,40,42-45H,5-10,12-16H2,1-4H3/t17-,20-,21+,22+,23-,24-,25+,26-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)[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
NPO32958	streptocaulon juventas	Species	Apocynaceae	Eukaryota		Vietnam		PMID[14640513]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	180	nM	15104495

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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 NPC475219 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	178
0.1-0.2	1111
0.2-0.3	3040
0.3-0.4	5609
0.4-0.5	9252
0.5-0.6	5489
0.6-0.7	3695
0.7-0.8	1896
0.8-0.85	387
0.85-0.9	146
0.9-0.95	47
0.95-1	39

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Similarity Score	Similarity Level	Natural Product ID
0.8571	High Similarity	NPC242748
0.8571	High Similarity	NPC472899
0.8571	High Similarity	NPC472900
0.8571	High Similarity	NPC475358
0.8571	High Similarity	NPC472898

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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 NPC475219 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	183
0.1-0.2	1479
0.2-0.3	3817
0.3-0.4	2456
0.4-0.5	710
0.5-0.6	316
0.6-0.7	155
0.7-0.8	30
0.8-0.85	1
0.85-0.9	3
0.9-0.95	3
0.95-1	8

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6	Remote Similarity	NPD4195	Approved
0.6	Remote Similarity	NPD7829	Approved
0.6	Remote Similarity	NPD7830	Approved
0.6	Remote Similarity	NPD8338	Approved
0.6	Remote Similarity	NPD6929	Approved

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Structure

NPC475219 OpenBabel07101718232D 51 57 0 0 1 0 0 0 0 0999 V2000 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 -2.9941 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 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 6.9282 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9886 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 3.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 19 2 0 0 0 0 11 27 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 24 1 0 0 0 0 13 28 1 0 0 0 0 14 25 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 1 1 6 0 0 0 17 33 1 0 0 0 0 17 47 1 0 0 0 0 18 39 2 0 0 0 0 18 48 1 0 0 0 0 19 29 1 0 0 0 0 20 35 1 6 0 0 0 21 49 1 1 0 0 0 22 23 1 0 0 0 0 22 35 1 1 0 0 0 23 37 1 6 0 0 0 24 33 1 0 0 0 0 24 40 1 6 0 0 0 25 29 1 0 0 0 0 25 48 1 1 0 0 0 26 15 1 6 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 41 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 49 1 6 0 0 0 29 36 1 1 0 0 0 30 31 1 0 0 0 0 30 42 1 1 0 0 0 31 32 1 0 0 0 0 31 43 1 6 0 0 0 32 34 1 0 0 0 0 32 44 1 1 0 0 0 33 51 1 1 0 0 0 34 50 1 0 0 0 0 34 51 1 6 0 0 0 35 3 1 1 0 0 0 36 37 1 1 0 0 0 37 45 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566922
ChEMBL	CHEMBL501279
ZINC

Physicochemical Properties

Molecular Weight:	724.37
ALogP:	-3.1908
MLogP:	3.99
XLogP:	2.054
# Rotatable Bonds:	18
Polar Surface Area:	210.9
# H-Bond Aceptor:	14
# H-Bond Donor:	6
# Rings:	7
# Heavy Atoms:	51

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