NPASS Natural Product

Natural Product: NPC285927

Natural Product ID:	NPC285927
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H28O5
Standard InCHIKey:	MSSXZZIDIPKYEB-YPDCMUIKSA-N
Standard InCHI:	InChI=1S/C20H28O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,16-,19+,20-/m1/s1
Canonical SMILES:	O[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@]12[C@H]3CC[C@H](C1)C(=C)[C@H]2O
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
NPO1558	Ozothamnus obcordatus	Species	Asteraceae	Eukaryota				UNPD*
NPO16021	Boletus bovinus	Species	Boletaceae	Eukaryota				UNPD*
NPO16409	Quercus pedunculata	Species	Fagaceae	Eukaryota				UNPD*
NPO17240	Crematogaster brevis	Species	Formicidae	Eukaryota				UNPD*
NPO17508	Danae racemosa	Species	Asparagaceae	Eukaryota				UNPD*
NPO19475	Isodon sculponeatus	Species	Lamiaceae	Eukaryota	aerial parts	Muli County, Sichuan Province, China	2011-AUG	PMID[24219809]
NPO19475	Isodon sculponeatus	Species	Lamiaceae	Eukaryota				UNPD*
NPO19763	Meloidogyne incognita	Species	Meloidogynidae	Eukaryota				UNPD*
NPO19768	Xylosalsola arbuscula	Species	Chenopodiaceae	Eukaryota				UNPD*
NPO19889	Cereus stellatus	Species	Sagartiidae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	24219809
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	24219809
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	24219809
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	24219809
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	24219809

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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 NPC285927 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	146
0.1-0.2	1017
0.2-0.3	3404
0.3-0.4	6084
0.4-0.5	9627
0.5-0.6	4147
0.6-0.7	4207
0.7-0.8	2055
0.8-0.85	165
0.85-0.9	24
0.9-0.95	9
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC194642
0.8	Intermediate Similarity	NPC472666
0.8	Intermediate Similarity	NPC101450
0.8	Intermediate Similarity	NPC281840
0.8018	Intermediate Similarity	NPC157929

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 NPC285927 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	156
0.1-0.2	1697
0.2-0.3	3935
0.3-0.4	2194
0.4-0.5	652
0.5-0.6	270
0.6-0.7	179
0.7-0.8	78
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
0.6273	Remote Similarity	NPD6672	Approved
0.6283	Remote Similarity	NPD5282	Discontinued
0.6283	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6283	Remote Similarity	NPD7900	Approved
0.6286	Remote Similarity	NPD7525	Registered

Showing 1 to 5 of 200 entries

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Structure

CID285927 OpenBabel06191716092D 25 29 0 0 1 0 0 0 0 0999 V2000 2.6974 -1.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 -1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 -2.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -2.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -1.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -1.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 -1.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -2.5148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.6765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7260 -0.4191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4519 -1.6766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5643 -1.2574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2776 -2.4965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7260 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -1.2574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7259 -1.2574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9774 -0.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -3.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -0.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 -2.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 4 1 6 0 0 0 12 19 1 1 0 0 0 12 20 1 0 0 0 0 13 20 1 6 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 6 0 0 0 15 19 1 6 0 0 0 15 21 1 0 0 0 0 16 22 1 1 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 19 8 1 1 0 0 0 20 9 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	76309974
ChEMBL	CHEMBL3093766
ZINC

Physicochemical Properties

Molecular Weight:	348.19
ALogP:	-0.3008
MLogP:	3.11
XLogP:	1.893
# Rotatable Bonds:	4
Polar Surface Area:	75.99
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	25

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