NPASS Natural Product

Natural Product: NPC10908

Natural Product ID:	NPC10908
Common Name:	Isotetrandrine
IUPAC Name:
Synonyms:	NSC-97338
Molecular Formula:	C38H42N2O6
Standard InCHIKey:	WVTKBKWTSCPRNU-IHLOFXLRSA-N
Standard InCHI:	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(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/t29-,30+/m1/s1
Canonical SMILES:	COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@@H]3N(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	Reference
NPO10515	Angelicae sinensis radix	NA	NA	NA	TCMSP*
NPO1179	Anaxagorea luzonensis	Species	Annonaceae	Eukaryota	UNPD*
NPO11802	Physeter catodon	Species	Physeteridae	Eukaryota	UNPD*
NPO11995	Mahoniae eadix	NA	NA	NA	TCMSP*
NPO12105	Chondrodendron microphyllum	Species	Menispermaceae	Eukaryota	UNPD*
NPO12183	Argyreia nervosa	Species	Convolvulaceae	Eukaryota	UNPD*
NPO12430	Erythrina chiriquensis	Species	Fabaceae	Eukaryota	UNPD*
NPO12469	Swainsona procumbens	Species	Fabaceae	Eukaryota	UNPD*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	HerDing*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	TCMID*

Showing 1 to 10 of 71 entries

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Biological Activity

Activity Type	# Activity
GI50	58
IC50	3
Others	6

Activity Type	# Activity
Cell Line	61
Individual Protein	3
Organism	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1073	Individual Protein	Dopamine transporter	Rattus norvegicus	IC50	=	4200	nM	8676127
NPT111	Cell Line	K562	Homo sapiens	GI50		4159.11	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		10789.47	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		6251.73	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		40179.08	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		25822.6	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		11168.63	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		21527.82	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Ratio IC50	=	7.9		8676127
NPT2	Others	Unspecified		Ratio IC50	=	0.15		8676127

Showing 1 to 10 of 67 entries

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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 NPC10908 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

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 NPC10908 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

Showing 1 to 5 of 200 entries

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Structure

CID10908 OpenBabel06191715342D 46 52 0 0 1 0 0 0 0 0999 V2000 2.3291 -4.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 -0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -4.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -4.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -4.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -4.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -3.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -2.7211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9418 -0.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3113 -3.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -0.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -4.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 1.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 0.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -3.5961 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 18 24 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 32 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 34 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 17 1 6 0 0 0 29 39 1 0 0 0 0 30 18 1 6 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	5351212
ChEMBL	CHEMBL504757
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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