NPASS Natural Product

Natural Product: NPC472710

Natural Product ID:	NPC472710
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C27H36O11
Standard InCHIKey:	DAPCPLQFHONFRT-LTSUAKQISA-N
Standard InCHI:	InChI=1S/C27H36O11/c1-13-21(29)23(31)24(32)27(37-13)36-12-17-16-8-14(6-5-7-28)9-20(35-4)26(16)38-25(17)15-10-18(33-2)22(30)19(11-15)34-3/h8-11,13,17,21,23-25,27-32H,5-7,12H2,1-4H3/t13-,17+,21-,23+,24+,25-,27+/m0/s1
Canonical SMILES:	OCCCc1cc2[C@@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@@H](Oc2c(c1)OC)c1cc(OC)c(c(c1)OC)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
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	Twigs			PMID[25894905]

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Biological Activity

Activity Type	# Activity
IC50	4
Others	2

Activity Type	# Activity
Cell Line	5
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	>	10000	nM	19015349
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	>	10000	nM	26351042
NPT148	Cell Line	HCT-15	Homo sapiens	IC50	>	10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	104.1	%	22365879
NPT76	Cell Line	C6	Rattus norvegicus	Activity	=	106.85	%	15711537
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	Open TG-GATES in vivo data: Hematology

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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 NPC472710 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	305
0.1-0.2	1147
0.2-0.3	2543
0.3-0.4	5885
0.4-0.5	6707
0.5-0.6	3417
0.6-0.7	4474
0.7-0.8	4691
0.8-0.85	1023
0.85-0.9	552
0.9-0.95	122
0.95-1	23

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Similarity Score	Similarity Level	Natural Product ID
0.894	High Similarity	NPC134911
0.894	High Similarity	NPC322899
0.894	High Similarity	NPC46283
0.8944	High Similarity	NPC48863
0.8944	High Similarity	NPC326095

Showing 1 to 5 of 200 entries

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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 NPC472710 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	289
0.1-0.2	856
0.2-0.3	1734
0.3-0.4	2756
0.4-0.5	1781
0.5-0.6	1008
0.6-0.7	578
0.7-0.8	138
0.8-0.85	17
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6867	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD4237	Approved
0.6871	Remote Similarity	NPD4236	Phase 3
0.6875	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD6798	Discontinued

Showing 1 to 5 of 200 entries

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Structure

NPC472710 OpenBabel07101718282D 38 41 0 0 1 0 0 0 0 0999 V2000 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 2.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -5.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -4.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -5.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -4.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2206 -3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 -0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -1.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2891 0.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 -3.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7891 1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.9021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2891 -0.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9527 -2.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4886 -6.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2891 2.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 2.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 1.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2891 0.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 2.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -4.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 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 4.6958 -1.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 1 0 0 0 0 7 28 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 20 2 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 36 1 0 0 0 0 13 1 1 1 0 0 0 13 21 1 0 0 0 0 13 37 1 0 0 0 0 16 17 1 0 0 0 0 16 26 2 0 0 0 0 17 12 1 1 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 26 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 6 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 1 0 0 0 24 27 1 0 0 0 0 24 32 1 1 0 0 0 25 15 1 6 0 0 0 25 38 1 0 0 0 0 26 38 1 0 0 0 0 27 36 1 6 0 0 0 27 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3581696
ZINC

Physicochemical Properties

Molecular Weight:	536.23
ALogP:	-3.4962
MLogP:	3.22
XLogP:	0.662
# Rotatable Bonds:	19
Polar Surface Area:	156.53
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	38

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