NPASS Natural Product

Natural Product: NPC190827

Natural Product ID:	NPC190827
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H34O2
Standard InCHIKey:	LCYWCTWYVKIBSA-FUPFEQNASA-N
Standard InCHI:	InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,18-,19+,20-/m1/s1
Canonical SMILES:	OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10052	Penicillium aethiopicum	Species	Aspergillaceae	Eukaryota	UNPD*
NPO10290	Fritillaria ebeiensis	Species	Liliaceae	Eukaryota	UNPD*
NPO11081	Baccharis grandicapitulata	Species	Asteraceae	Eukaryota	UNPD*
NPO11164	Renealmia alpinia	Species	Zingiberaceae	Eukaryota	UNPD*
NPO11646	Morella pensylvanica	Species	Myricaceae	Eukaryota	UNPD*
NPO11967	Delphinium giraldii	Species	Ranunculaceae	Eukaryota	UNPD*
NPO12223	Stellaria media	Species	Caryophyllaceae	Eukaryota	UNPD*
NPO12870	Curcuma aeruginosa	Species	Zingiberaceae	Eukaryota	UNPD*
NPO12914	Sarcophyton flexuosum	Species	Alcyoniidae	Eukaryota	UNPD*
NPO13358	Piper brachystachyum	Species	Piperaceae	Eukaryota	UNPD*

Showing 1 to 10 of 67 entries

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	6200	nM	25499882
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	70.4	%	25499882

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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 NPC190827 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	172
0.1-0.2	2477
0.2-0.3	12265
0.3-0.4	6890
0.4-0.5	3997
0.5-0.6	3390
0.6-0.7	1250
0.7-0.8	351
0.8-0.85	67
0.85-0.9	26
0.9-0.95	1
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7432	Intermediate Similarity	NPC97534
0.7432	Intermediate Similarity	NPC212879
0.7436	Intermediate Similarity	NPC60018
0.7436	Intermediate Similarity	NPC202688
0.7436	Intermediate Similarity	NPC154043

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 NPC190827 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	239
0.1-0.2	3717
0.2-0.3	3693
0.3-0.4	953
0.4-0.5	229
0.5-0.6	229
0.6-0.7	67
0.7-0.8	30
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD5141	Approved
0.5604	Remote Similarity	NPD6903	Approved
0.5631	Remote Similarity	NPD4634	Approved
0.5644	Remote Similarity	NPD6412	Phase 2
0.5657	Remote Similarity	NPD4754	Approved

Showing 1 to 5 of 168 entries

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Structure

CID190827 OpenBabel06191715572D 22 25 0 0 1 0 0 0 0 0999 V2000 -1.8506 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 -0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -1.3138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5170 0.8758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7585 -0.4379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2755 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -0.0000 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 1.1965 -0.5553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9710 0.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -1.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 6 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 18 3 1 1 0 0 0 19 10 1 1 0 0 0 20 22 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	12112093
ChEMBL	CHEMBL3357414
ZINC

Physicochemical Properties

Molecular Weight:	306.26
ALogP:	0.3632
MLogP:	3.44
XLogP:	6.525
# Rotatable Bonds:	6
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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