NPASS Natural Product

Natural Product: NPC471006

Natural Product ID:	NPC471006
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C26H30O3
Standard InCHIKey:	ZDBMCXFUQGNBLR-GJLVFVFDSA-N
Standard InCHI:	InChI=1S/C26H30O3/c1-23-10-8-21(27)26(4)20-7-11-24(2)17(16-9-12-28-14-16)5-6-19(24)25(20,3)13-18(22(23)26)29-15-23/h6,8-10,12-14,17,20,22H,5,7,11,15H2,1-4H3/t17-,20-,22-,23-,24-,25-,26-/m0/s1
Canonical SMILES:	O=C1C=C[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4cocc4)[C@@]1(C=C3OC2)C)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
NPO5587	Chisocheton ceramicus	Species	Meliaceae	Eukaryota				PMID[23395661]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	2

Activity Type	# Activity
Others	3

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	IC50	=	29500	nM	16033284
NPT2	Others	Unspecified	Ratio CC50/IC50	>	1.7		9873389
NPT2	Others	Unspecified	CC50	>	50000	nM	17988094

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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 NPC471006 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	252
0.1-0.2	1215
0.2-0.3	1983
0.3-0.4	4997
0.4-0.5	9185
0.5-0.6	8493
0.6-0.7	4121
0.7-0.8	512
0.8-0.85	95
0.85-0.9	36
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7727	Intermediate Similarity	NPC208906
0.7727	Intermediate Similarity	NPC217180
0.7727	Intermediate Similarity	NPC312525
0.7748	Intermediate Similarity	NPC18135
0.7755	Intermediate Similarity	NPC84479

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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 NPC471006 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	277
0.1-0.2	1013
0.2-0.3	1577
0.3-0.4	2788
0.4-0.5	2212
0.5-0.6	1074
0.6-0.7	205
0.7-0.8	15
0.8-0.85	0
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
0.6054	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6059	Remote Similarity	NPD7768	Phase 2
0.6062	Remote Similarity	NPD4534	Discontinued
0.6071	Remote Similarity	NPD6801	Discontinued
0.6071	Remote Similarity	NPD2684	Approved

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Structure

NPC471006 OpenBabel07101718192D 29 34 0 0 1 0 0 0 0 0999 V2000 2.5812 -0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 2.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -1.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0278 0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 1.8642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7927 1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 0.5070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1786 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 0.6466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7042 0.3093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0441 1.3201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6357 1.3201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5843 -1.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2357 1.8254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 28 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 23 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 6 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 1 1 0 0 0 20 26 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 23 1 1 0 0 0 22 26 1 0 0 0 0 23 1 1 1 0 0 0 24 2 1 6 0 0 0 25 3 1 1 0 0 0 26 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	71567411
ChEMBL	CHEMBL2335038
ZINC

Physicochemical Properties

Molecular Weight:	390.22
ALogP:	1.2998
MLogP:	3.99
XLogP:	4.597
# Rotatable Bonds:	5
Polar Surface Area:	39.44
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	29

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