NPASS Natural Product

Natural Product: NPC276890

Natural Product ID:	NPC276890
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C38H42N2O6
Standard InCHIKey:	UUURWWVPMHAACP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3
Canonical SMILES:	COc1c(OC)cc2c3c1Oc1cc4CCN(C(c4cc1OC)Cc1ccc(Oc4cc(CC3N(CC2)C)ccc4OC)cc1)C
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
NPO2596	Berberis laurina	Species	Berberidaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
GI50	56

Activity Type	# Activity
Cell Line	56

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	7943.28	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	10351.42	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	4709.77	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	8790.23	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	29444.22	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	12823.31	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	9057.33	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	14454.4	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	11885.02	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	11246.05	nM	PubChem BioAssay data set

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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 NPC276890 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	334
0.1-0.2	1302
0.2-0.3	5424
0.3-0.4	7672
0.4-0.5	3683
0.5-0.6	7186
0.6-0.7	4503
0.7-0.8	534
0.8-0.85	134
0.85-0.9	32
0.9-0.95	38
0.95-1	47

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Similarity Score	Similarity Level	Natural Product ID
0.8081	Intermediate Similarity	NPC145832
0.8081	Intermediate Similarity	NPC158376
0.8081	Intermediate Similarity	NPC117188
0.8086	Intermediate Similarity	NPC185838
0.8103	Intermediate Similarity	NPC2314

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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 NPC276890 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	207
0.1-0.2	801
0.2-0.3	971
0.3-0.4	2052
0.4-0.5	2502
0.5-0.6	1725
0.6-0.7	755
0.7-0.8	132
0.8-0.85	7
0.85-0.9	3
0.9-0.95	0
0.95-1	6

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6842	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3656	Approved
0.6848	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD6876	Approved

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Structure

CID276890 OpenBabel06191716082D 46 52 0 0 1 0 0 0 0 0999 V2000 3.6891 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -3.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -3.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 -0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 -0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 -3.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 0.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -1.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 -0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 -2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 0.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 -2.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4174 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 1.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 1.4295 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5460 -1.6805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8606 -2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -1.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 0.4094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 -2.2367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6209 -0.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 0.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 -1.6805 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 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 10 1 0 0 0 0 7 23 2 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 18 24 1 0 0 0 0 18 30 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 25 2 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 32 1 0 0 0 0 25 28 1 0 0 0 0 26 36 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 39 1 0 0 0 0 30 36 1 0 0 0 0 30 40 1 0 0 0 0 31 33 2 0 0 0 0 31 41 1 0 0 0 0 32 34 2 0 0 0 0 32 42 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 37 2 0 0 0 0 35 43 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 46 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	320712
ChEMBL	CHEMBL2005418
ZINC

Physicochemical Properties

Molecular Weight:	622.30
ALogP:	0.274
MLogP:	4.76
XLogP:	6.098
# Rotatable Bonds:	10
Polar Surface Area:	61.86
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	46

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Structure MOL file
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