NPASS Natural Product

Natural Product: NPC473934

Natural Product ID:	NPC473934
Common Name:	Secocularine
IUPAC Name:	N,N-dimethyl-2-(2,3,10-trimethoxybenzo[b][1]benzoxepin-7-yl)ethanamine
Synonyms:	Secocularine
Molecular Formula:	C21H25NO4
Standard InCHIKey:	ZIEYKOGDJZHQIE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H25NO4/c1-22(2)11-10-14-7-9-17(23-3)21-16(14)8-6-15-12-19(24-4)20(25-5)13-18(15)26-21/h6-9,12-13H,10-11H2,1-5H3
Canonical SMILES:	COc1ccc(c2c1Oc1cc(OC)c(cc1C=C2)OC)CCN(C)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
NPO32444	sarcuajmos saetavensis	Species	NA	NA				PMID[8676127]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	2

Activity Type	# Activity
Individual Protein	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	=	28200	nM	18710917
NPT2	Others	Unspecified		Ratio IC50	>	3.5		22705001
NPT2	Others	Unspecified		Ratio IC50	=	0.8		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 NPC473934 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	222
0.1-0.2	1209
0.2-0.3	4347
0.3-0.4	9098
0.4-0.5	2810
0.5-0.6	4784
0.6-0.7	6323
0.7-0.8	2035
0.8-0.85	57
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7829	Intermediate Similarity	NPC472562
0.7829	Intermediate Similarity	NPC80326
0.7832	Intermediate Similarity	NPC105925
0.7832	Intermediate Similarity	NPC64391
0.7838	Intermediate Similarity	NPC310854

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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 NPC473934 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	829
0.2-0.3	1061
0.3-0.4	2585
0.4-0.5	2193
0.5-0.6	1274
0.6-0.7	812
0.7-0.8	210
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7079	Intermediate Similarity	NPD6841	Approved
0.7079	Intermediate Similarity	NPD6843	Phase 3
0.7079	Intermediate Similarity	NPD6842	Approved
0.7081	Intermediate Similarity	NPD5006	Approved
0.7081	Intermediate Similarity	NPD5005	Approved

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Structure

NPC473934 OpenBabel07101719512D 26 28 0 0 0 0 0 0 0 0999 V2000 -5.2682 -3.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -3.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -2.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8371 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -3.0749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 1.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -2.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.1235 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 22 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21771742
ChEMBL	CHEMBL455632
ZINC

Physicochemical Properties

Molecular Weight:	355.18
ALogP:	0.6433
MLogP:	3.22
XLogP:	3.352
# Rotatable Bonds:	11
Polar Surface Area:	40.16
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	26

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