NPASS Natural Product

Natural Product: NPC475556

Natural Product ID:	NPC475556
Common Name:	Corchorusoside C
IUPAC Name:	3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-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-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Synonyms:	Corchorusoside C
Molecular Formula:	C35H54O13
Standard InCHIKey:	ZOSJMTBTUZXPSR-YLGHRFGMSA-N
Standard InCHI:	InChI=1S/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+/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@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)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	=	92	nM	17249727

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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 NPC475556 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	176
0.1-0.2	1102
0.2-0.3	3112
0.3-0.4	5641
0.4-0.5	9172
0.5-0.6	5506
0.6-0.7	3660
0.7-0.8	1880
0.8-0.85	400
0.85-0.9	149
0.9-0.95	27
0.95-1	64

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Similarity Score	Similarity Level	Natural Product ID
0.8636	High Similarity	NPC120123
0.8636	High Similarity	NPC97487
0.8636	High Similarity	NPC131479
0.8636	High Similarity	NPC155010
0.8636	High Similarity	NPC196471

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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 NPC475556 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	176
0.1-0.2	1481
0.2-0.3	3917
0.3-0.4	2414
0.4-0.5	656
0.5-0.6	320
0.6-0.7	149
0.7-0.8	32
0.8-0.85	2
0.85-0.9	3
0.9-0.95	0
0.95-1	11

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5984	Remote Similarity	NPD5284	Approved
0.5984	Remote Similarity	NPD5281	Approved
0.5984	Remote Similarity	NPD7087	Discontinued
0.6	Remote Similarity	NPD5737	Approved
0.6	Remote Similarity	NPD6672	Approved

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Structure

NPC475556 OpenBabel07101719522D 48 54 0 0 1 0 0 0 0 0999 V2000 6.9282 -1.0000 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 0.4067 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 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 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2601 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 7.7942 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2111 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2583 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 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 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2583 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 -4.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -3.8781 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 5.1962 2.0000 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 8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 2 0 0 0 0 12 25 1 0 0 0 0 13 23 1 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 1 1 1 0 0 0 17 30 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 19 46 1 1 0 0 0 20 33 1 1 0 0 0 21 22 1 0 0 0 0 21 32 1 1 0 0 0 22 35 1 6 0 0 0 23 30 1 0 0 0 0 23 37 1 1 0 0 0 24 15 1 6 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 38 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 1 0 0 0 27 28 1 0 0 0 0 27 39 1 1 0 0 0 28 29 1 0 0 0 0 28 40 1 6 0 0 0 29 31 1 0 0 0 0 29 41 1 1 0 0 0 30 48 1 6 0 0 0 31 47 1 0 0 0 0 31 48 1 6 0 0 0 32 34 1 1 0 0 0 33 35 1 1 0 0 0 34 42 1 1 0 0 0 35 43 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566921
ChEMBL	CHEMBL508079
ZINC

Physicochemical Properties

Molecular Weight:	682.36
ALogP:	-3.2427
MLogP:	3.88
XLogP:	0.801
# Rotatable Bonds:	16
Polar Surface Area:	204.83
# H-Bond Aceptor:	13
# H-Bond Donor:	7
# Rings:	7
# Heavy Atoms:	48

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