NPASS Natural Product

Natural Product: NPC100986

Natural Product ID:	NPC100986
Common Name:	[(9R,10R)-8,8-Dimethyl-10-(3-Methylbut-2-Enoyloxy)-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate
IUPAC Name:	[(9R,10R)-8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate
Synonyms:
Molecular Formula:	C24H26O7
Standard InCHIKey:	WKQRMUACBRBLQV-IULGZIFLSA-N
Standard InCHI:	InChI=1S/C24H26O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-12,21-22H,1-6H3/b14-7-/t21-,22-/m1/s1
Canonical SMILES:	C/C=C(C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/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
NPO13650	Dysidea frondosa	Species	Dysideidae	Eukaryota	UNPD*
NPO23122	Trichoderma citrinoviride	Species	Hypocreaceae	Eukaryota	UNPD*
NPO25369	Levisticum officinale	Species	Apiaceae	Eukaryota	UNPD*
NPO26014	Amphidinium corpulentum	Species	Gymnodiniaceae	Eukaryota	UNPD*
NPO26092	Agathosma abrupta	Species	Rutaceae	Eukaryota	UNPD*
NPO26365	Gomphidius glutinosus	Species	Gomphidiaceae	Eukaryota	UNPD*
NPO26621	Streptomyces uncialis	Species	Streptomycetaceae	Bacteria	UNPD*
NPO26830	Hyaena hyaena	Species	Hyaenidae	Eukaryota	UNPD*
NPO8094	Cotoneaster veitchii	Species	Rosaceae	Eukaryota	UNPD*
NPO9129	Ircinia campana	Species	Irciniidae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
Potency	15

Activity Type	# Activity
Individual Protein	8
Organism	2
Others	4
Protein-Protein Interaction	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		29092.9	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	1000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2909.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		18356.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14125.4	nM	PubChem BioAssay data set
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT535	Individual Protein	Parathyroid hormone receptor	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set

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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 NPC100986 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	228
0.1-0.2	1097
0.2-0.3	2260
0.3-0.4	5481
0.4-0.5	7837
0.5-0.6	2785
0.6-0.7	4838
0.7-0.8	5733
0.8-0.85	404
0.85-0.9	119
0.9-0.95	64
0.95-1	43

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Similarity Score	Similarity Level	Natural Product ID
0.8592	High Similarity	NPC43716
0.8593	High Similarity	NPC472517
0.8613	High Similarity	NPC229128
0.8613	High Similarity	NPC234865
0.8621	High Similarity	NPC180351

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 NPC100986 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	241
0.1-0.2	863
0.2-0.3	1464
0.3-0.4	2624
0.4-0.5	2011
0.5-0.6	1161
0.6-0.7	595
0.7-0.8	192
0.8-0.85	8
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
0.7007	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD1203	Approved
0.702	Intermediate Similarity	NPD4477	Approved
0.702	Intermediate Similarity	NPD4476	Approved
0.7025	Intermediate Similarity	NPD3226	Approved

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Structure

CID100986 OpenBabel06191715442D 31 33 0 0 1 0 0 0 0 0999 V2000 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 7 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 25 2 0 0 0 0 17 28 1 0 0 0 0 18 26 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 6 0 0 0 22 24 1 0 0 0 0 22 30 1 6 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15945070
ChEMBL	CHEMBL1345092
ZINC

Physicochemical Properties

Molecular Weight:	426.17
ALogP:	3.2302
MLogP:	3.33
XLogP:	4.418
# Rotatable Bonds:	12
Polar Surface Area:	88.13
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	31

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