NPASS Natural Product

Natural Product: NPC36

Natural Product ID:	NPC36
Common Name:	(3S)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-Hydroxy-3-Methoxyphenyl)-2-(Hydroxymethyl)-2,3-Dihydro-1,4-Benzodioxin-6-Yl]-2,3-Dihydrochromen-4-One
IUPAC Name:	(3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C25H22O10
Standard InCHIKey:	SEBFKMXJBCUCAI-ILJKEPSESA-N
Standard InCHI:	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1
Canonical SMILES:	OC[C@@H]1Oc2ccc(cc2O[C@H]1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)[C@H]1O)O
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
NPO5645	Silybum marianum	Species	Asteraceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
IC50	3
Others	3
Potency	13

Activity Type	# Activity
Individual Protein	8
Organism	2
Others	9

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC25	=	61.4	nM	17166721
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		6513.1	nM	PubChem BioAssay data set
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8912.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8199.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC25	=	7.7	nM	17166721
NPT2	Others	Unspecified		IC25	=	0.14	nM	17166721
NPT2	Others	Unspecified		IC50	=	128824955.2	nM	17166721

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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 NPC36 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	333
0.1-0.2	1201
0.2-0.3	2501
0.3-0.4	6036
0.4-0.5	6745
0.5-0.6	2878
0.6-0.7	3415
0.7-0.8	4189
0.8-0.85	1780
0.85-0.9	1246
0.9-0.95	533
0.95-1	32

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Similarity Score	Similarity Level	Natural Product ID
0.9172	High Similarity	NPC192083
0.9172	High Similarity	NPC213896
0.9172	High Similarity	NPC141212
0.9172	High Similarity	NPC58382
0.9172	High Similarity	NPC162351

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 NPC36 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	334
0.1-0.2	859
0.2-0.3	1652
0.3-0.4	2624
0.4-0.5	1925
0.5-0.6	1072
0.6-0.7	503
0.7-0.8	140
0.8-0.85	24
0.85-0.9	17
0.9-0.95	8
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6975	Remote Similarity	NPD2861	Phase 2
0.6977	Remote Similarity	NPD7213	Phase 3
0.6977	Remote Similarity	NPD7212	Phase 2
0.6982	Remote Similarity	NPD2424	Discontinued
0.6987	Remote Similarity	NPD1548	Phase 1

Showing 1 to 5 of 200 entries

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Structure

CID36 OpenBabel06191715322D 35 39 0 0 1 0 0 0 0 0999 V2000 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 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 6.9282 0.0000 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 -2.5981 1.5000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 5.1962 -1.0000 0.0000 C 0 0 1 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 -0.0000 2.0000 0.0000 C 0 0 0 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 5.1962 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 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 8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 32 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 19 2 0 0 0 0 10 26 1 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 21 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 32 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 10 1 6 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 30 2 0 0 0 0 23 25 1 0 0 0 0 23 31 1 1 0 0 0 24 11 1 1 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16211710
ChEMBL	CHEMBL245121
ZINC

Physicochemical Properties

Molecular Weight:	482.12
ALogP:	-3.3761
MLogP:	3.11
XLogP:	0.66
# Rotatable Bonds:	10
Polar Surface Area:	155.14
# H-Bond Aceptor:	3
# H-Bond Donor:	5
# Rings:	5
# Heavy Atoms:	35

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