NPASS Natural Product

Natural Product: NPC86319

Natural Product ID:	NPC86319
Common Name:	Kansenone
IUPAC Name:	(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
Synonyms:	kansenone
Molecular Formula:	C30H48O2
Standard InCHIKey:	TVMGQCAMNPECHD-KUABDJQUSA-N
Standard InCHI:	InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-12-17-30(8)26-22(13-16-29(21,30)7)28(6)15-14-25(32)27(4,5)24(28)18-23(26)31/h10,20-21,24-25,32H,9,11-18H2,1-8H3/t20-,21+,24+,25+,28-,29+,30-/m1/s1
Canonical SMILES:	CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)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
NPO14260	Euphorbia kansui	Species	Euphorbiaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT693	Organism	Xenopus laevis	Xenopus laevis	Activity	>	50	%	12762796

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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 NPC86319 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	121
0.1-0.2	765
0.2-0.3	3190
0.3-0.4	8226
0.4-0.5	8053
0.5-0.6	4097
0.6-0.7	3754
0.7-0.8	2113
0.8-0.85	399
0.85-0.9	121
0.9-0.95	41
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.8444	Intermediate Similarity	NPC214387
0.8444	Intermediate Similarity	NPC69627
0.8444	Intermediate Similarity	NPC76879
0.8444	Intermediate Similarity	NPC474889
0.8444	Intermediate Similarity	NPC472971

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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 NPC86319 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	136
0.1-0.2	1268
0.2-0.3	3875
0.3-0.4	2636
0.4-0.5	727
0.5-0.6	175
0.6-0.7	126
0.7-0.8	157
0.8-0.85	40
0.85-0.9	18
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7113	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD4243	Approved
0.713	Intermediate Similarity	NPD7492	Approved
0.7143	Intermediate Similarity	NPD7331	Phase 2

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Structure

CID86319 OpenBabel06191715422D 32 35 0 0 1 0 0 0 0 0999 V2000 1.8172 -5.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 -0.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -3.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -4.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3717 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 1.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -2.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8435 -1.4594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6861 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 1.4595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2146 1.4590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8432 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 0.4860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0224 1.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 7 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 20 3 1 1 0 0 0 20 21 1 0 0 0 0 21 29 1 1 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 31 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 27 1 0 0 0 0 25 32 1 6 0 0 0 26 30 1 0 0 0 0 28 6 1 6 0 0 0 29 30 1 1 0 0 0 30 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21629615
ChEMBL	CHEMBL469279
ZINC

Physicochemical Properties

Molecular Weight:	440.37
ALogP:	3.3205
MLogP:	4.54
XLogP:	8.448
# Rotatable Bonds:	13
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	32

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