NPASS Natural Product

Natural Product: NPC136750

Natural Product ID:	NPC136750
Common Name:	Rel-Saurufurin B
IUPAC Name:	6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole
Synonyms:
Molecular Formula:	C22H26O6
Standard InCHIKey:	YCVPIUIGBBJALE-WVGOSAFVSA-N
Standard InCHI:	InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3/t12-,13+,20-,21+/m0/s1
Canonical SMILES:	COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2
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
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota	Aerial parts			PMID[24387347]

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Biological Activity

Activity Type	# Activity
IC50	3
Others	3

Activity Type	# Activity
Others	6

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	98.9	%	16499318
NPT2	Others	Unspecified	IC50	=	56000	nM	21036050
NPT2	Others	Unspecified	Inhibition	=	80.3	%	19586051
NPT2	Others	Unspecified	Inhibition	=	75.6	%	19586051
NPT2	Others	Unspecified	IC50	=	85000	nM	25554367
NPT2	Others	Unspecified	IC50	=	37200	nM	18500841

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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 NPC136750 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	334
0.1-0.2	1124
0.2-0.3	2490
0.3-0.4	6888
0.4-0.5	6601
0.5-0.6	3103
0.6-0.7	6421
0.7-0.8	2894
0.8-0.85	646
0.85-0.9	270
0.9-0.95	94
0.95-1	24

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Similarity Score	Similarity Level	Natural Product ID
0.8797	High Similarity	NPC158079
0.8797	High Similarity	NPC40432
0.8797	High Similarity	NPC115207
0.8797	High Similarity	NPC469698
0.8803	High Similarity	NPC85141

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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 NPC136750 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	306
0.1-0.2	876
0.2-0.3	1516
0.3-0.4	2789
0.4-0.5	1889
0.5-0.6	1110
0.6-0.7	550
0.7-0.8	114
0.8-0.85	9
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
0.6774	Remote Similarity	NPD4628	Phase 3
0.6776	Remote Similarity	NPD5960	Phase 3
0.6776	Remote Similarity	NPD3748	Approved
0.6779	Remote Similarity	NPD6233	Phase 2
0.6783	Remote Similarity	NPD422	Phase 1

Showing 1 to 5 of 200 entries

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Structure

NPC136750 OpenBabel07101719512D 28 31 0 0 1 0 0 0 0 0999 V2000 6.1559 -1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8474 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8474 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.2807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4346 -1.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3833 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -0.2862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9346 -0.6226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9814 1.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9814 -0.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -2.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 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 4.6038 0.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 1 1 1 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 2 1 1 0 0 0 13 21 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 14 1 6 0 0 0 20 28 1 0 0 0 0 21 15 1 6 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	76310172
ChEMBL	CHEMBL3104950
ZINC

Physicochemical Properties

Molecular Weight:	386.17
ALogP:	-0.4462
MLogP:	3.22
XLogP:	3.451
# Rotatable Bonds:	10
Polar Surface Area:	55.38
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	28

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