NPASS Natural Product

Natural Product: NPC70982

Natural Product ID:	NPC70982
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C31H52O2
Standard InCHIKey:	FJXNINQGUTYPNE-DLJSKDEVSA-N
Standard InCHI:	InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(18-32)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1
Canonical SMILES:	OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCC(=C)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
NPO26308	Lithocarpus polystachyus	Species	Fagaceae	Eukaryota				TCM_Taiwan*
NPO29679	Lycii fructus	NA	NA	NA				TCMSP*
NPO4720	Aglaia perviridis	Species	Meliaceae	Eukaryota	leaves, twigs, and fruits	Nui Chua National Park (11� 43' N; 109� 08' E; 730 m alt.), Ninh Thuan Province, Vietnam	2010-JAN	PMID[23301897]

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Biological Activity

Activity Type	# Activity
ED50	2

Activity Type	# Activity
Cell Line	1
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	ED50	>	0.01	nM	23301897
NPT721	Individual Protein	Nuclear factor NF-kappa-B p65 subunit	Homo sapiens	ED50	>	0.02	nM	23301897

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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 NPC70982 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	90
0.1-0.2	1207
0.2-0.3	5277
0.3-0.4	12220
0.4-0.5	4374
0.5-0.6	3707
0.6-0.7	2742
0.7-0.8	928
0.8-0.85	219
0.85-0.9	74
0.9-0.95	39
0.95-1	12

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Similarity Score	Similarity Level	Natural Product ID
0.8261	Intermediate Similarity	NPC71460
0.8267	Intermediate Similarity	NPC100334
0.8267	Intermediate Similarity	NPC469593
0.8267	Intermediate Similarity	NPC469533
0.8267	Intermediate Similarity	NPC469534

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 NPC70982 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	125
0.1-0.2	1949
0.2-0.3	4357
0.3-0.4	1985
0.4-0.5	343
0.5-0.6	180
0.6-0.7	164
0.7-0.8	53
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.618	Remote Similarity	NPD4139	Approved
0.619	Remote Similarity	NPD5169	Approved
0.619	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.619	Remote Similarity	NPD5251	Approved
0.619	Remote Similarity	NPD5135	Approved

Showing 1 to 5 of 200 entries

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Structure

CID70982 OpenBabel06191715412D 33 37 0 0 1 0 0 0 0 0999 V2000 -0.0738 5.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 3.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 5.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -2.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 -2.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 4.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4931 2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 4.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5339 4.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 2.4408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5384 1.4648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8461 -1.4655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8461 -0.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5372 -1.4654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6917 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 0.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6922 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8461 -0.4885 0.0000 C 0 0 1 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 3.7947 3.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -1.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 2 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 22 9 1 1 0 0 0 22 23 1 0 0 0 0 23 28 1 1 0 0 0 24 27 1 0 0 0 0 24 30 1 1 0 0 0 25 29 1 6 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 6 0 0 0 30 31 1 6 0 0 0 31 17 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	71716352
ChEMBL	CHEMBL2331820
ZINC

Physicochemical Properties

Molecular Weight:	456.40
ALogP:	1.7448
MLogP:	4.65
XLogP:	10.389
# Rotatable Bonds:	14
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	33

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