NPASS Natural Product

Natural Product: NPC477860

Natural Product ID:	NPC477860
Common Name:	[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(4-hydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
IUPAC Name:	[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(4-hydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
Synonyms:
Molecular Formula:	C29H32O14
Standard InCHIKey:	HDBMIIFMBFCYTK-XTNOXTFZSA-N
Standard InCHI:	InChI=1S/C29H32O14/c1-10-16(8-15-18(19(10)31)22(34)14-7-5-4-6-13(14)21(15)33)41-29-27(25(37)23(35)17(42-29)9-39-12(3)30)43-28-26(38)24(36)20(32)11(2)40-28/h4-8,11,17,20,23-29,31-32,35-38H,9H2,1-3H3/t11-,17+,20-,23+,24+,25-,26+,27+,28-,29+/m0/s1
Canonical SMILES:	CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4ccccc4C(=O)c3c(c2C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](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
NPO16607	Rubia yunnanensis	Species	Rubiaceae	Eukaryota	roots			PMID[21973054]

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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
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	4200	nM	21973054

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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 NPC477860 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	321
0.1-0.2	1222
0.2-0.3	2327
0.3-0.4	4818
0.4-0.5	6733
0.5-0.6	4371
0.6-0.7	3515
0.7-0.8	4623
0.8-0.85	1942
0.85-0.9	898
0.9-0.95	100
0.95-1	19

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Similarity Score	Similarity Level	Natural Product ID
0.8889	High Similarity	NPC472622
0.8895	High Similarity	NPC231194
0.8895	High Similarity	NPC51326
0.8895	High Similarity	NPC478021
0.8895	High Similarity	NPC52598

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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 NPC477860 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	335
0.1-0.2	902
0.2-0.3	1668
0.3-0.4	2571
0.4-0.5	1988
0.5-0.6	1085
0.6-0.7	404
0.7-0.8	132
0.8-0.85	53
0.85-0.9	20
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7051	Intermediate Similarity	NPD8067	Phase 3
0.7052	Intermediate Similarity	NPD7033	Discontinued
0.7076	Intermediate Similarity	NPD447	Suspended
0.7076	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD5124	Phase 1

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Structure

External Identifiers

PubChem CID	56668798
ChEMBL	CHEMBL1835961
ZINC

Physicochemical Properties

Molecular Weight:	604.18
ALogP:	-3.4209
MLogP:	3.11
XLogP:	0.207
# Rotatable Bonds:	16
Polar Surface Area:	218.74
# H-Bond Aceptor:	12
# H-Bond Donor:	6
# Rings:	5
# Heavy Atoms:	43

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