NPASS Natural Product

Natural Product: NPC38964

Natural Product ID:	NPC38964
Common Name:	Secolucidine
IUPAC Name:
Synonyms:	Secolucidine
Molecular Formula:	C36H34N2O7
Standard InCHIKey:	IPZZJEUUDCPILE-MHZLTWQESA-N
Standard InCHI:	InChI=1S/C36H34N2O7/c1-37-11-10-23-17-32(43-4)34-35(45-31-18-24-22(16-30(31)44-34)9-12-38(2)36(24)41)33(23)27(37)15-20-6-8-29(42-3)26(13-20)25-14-21(19-39)5-7-28(25)40/h5-8,13-14,16-19,27,40H,9-12,15H2,1-4H3/t27-/m0/s1
Canonical SMILES:	O=Cc1ccc(c(c1)c1cc(ccc1OC)C[C@@H]1N(C)CCc2c1c1Oc3cc4c(cc3Oc1c(c2)OC)CCN(C4=O)C)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
NPO33281	pseuhxandra sclerocarpa	Species	NA	NA				PMID[8676127]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	1
Others	1

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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	>	100000	nM	18177008
NPT2	Others	Unspecified		Ratio IC50	<	0.8		18078747

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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 NPC38964 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	283
0.1-0.2	1286
0.2-0.3	3696
0.3-0.4	8237
0.4-0.5	3994
0.5-0.6	5555
0.6-0.7	6749
0.7-0.8	1008
0.8-0.85	72
0.85-0.9	8
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7429	Intermediate Similarity	NPC14622
0.7432	Intermediate Similarity	NPC44040
0.7435	Intermediate Similarity	NPC119669
0.7437	Intermediate Similarity	NPC43065
0.7449	Intermediate Similarity	NPC299436

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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 NPC38964 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	206
0.1-0.2	723
0.2-0.3	1074
0.3-0.4	2125
0.4-0.5	2519
0.5-0.6	1760
0.6-0.7	606
0.7-0.8	140
0.8-0.85	8
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
0.6878	Remote Similarity	NPD2489	Approved
0.688	Remote Similarity	NPD7803	Approved
0.6881	Remote Similarity	NPD6776	Approved
0.6881	Remote Similarity	NPD6777	Approved
0.6881	Remote Similarity	NPD5457	Discontinued

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Structure

NPC38964 OpenBabel07101718242D 45 51 0 0 1 0 0 0 0 0999 V2000 -0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 7 2 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 20 2 0 0 0 0 13 26 1 0 0 0 0 14 21 2 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 24 2 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 39 2 0 0 0 0 22 24 1 0 0 0 0 23 33 1 0 0 0 0 24 36 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 15 1 1 0 0 0 27 33 1 0 0 0 0 27 37 1 0 0 0 0 28 40 1 0 0 0 0 29 42 1 0 0 0 0 30 31 2 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 34 2 0 0 0 0 32 43 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 36 38 1 0 0 0 0 36 41 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559884
ChEMBL	CHEMBL450834
ZINC

Physicochemical Properties

Molecular Weight:	606.24
ALogP:	-0.9351
MLogP:	4.43
XLogP:	4.595
# Rotatable Bonds:	11
Polar Surface Area:	97.77
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	7
# Heavy Atoms:	45

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