NPASS Natural Product

Natural Product: NPC100134

Natural Product ID:	NPC100134
Common Name:	Sophonorol E
IUPAC Name:	(3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
Synonyms:	Sophonorol E
Molecular Formula:	C27H32O7
Standard InCHIKey:	OSGRVFMXDBIYIM-HHHXNRCGSA-N
Standard InCHI:	InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)13-21(29)23-25(17)34-14-27(31,26(23)30)19-11-12-22(32-5)18(24(19)33-6)10-8-16(3)4/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1
Canonical SMILES:	COc1ccc(c(c1CC=C(C)C)OC)[C@]1(O)COc2c(C1=O)c(O)cc(c2CC=C(C)C)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
NPO3544	Sophora mollis	Species	Fabaceae	Eukaryota	roots			PMID[19572738]

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Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1161	Cell Line	CHO	Cricetulus griseus	IC50	=	168600	nM	25464882
NPT2	Others	Unspecified		Ratio IC50	=	13		23683594
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12800	nM	12713415

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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 NPC100134 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	281
0.1-0.2	1125
0.2-0.3	2120
0.3-0.4	5074
0.4-0.5	7417
0.5-0.6	3402
0.6-0.7	3552
0.7-0.8	4165
0.8-0.85	1733
0.85-0.9	1566
0.9-0.95	422
0.95-1	32

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Similarity Score	Similarity Level	Natural Product ID
0.9184	High Similarity	NPC144499
0.9184	High Similarity	NPC473042
0.9184	High Similarity	NPC32739
0.9184	High Similarity	NPC265040
0.9184	High Similarity	NPC227579

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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 NPC100134 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	299
0.1-0.2	862
0.2-0.3	1457
0.3-0.4	2475
0.4-0.5	2098
0.5-0.6	1179
0.6-0.7	539
0.7-0.8	193
0.8-0.85	32
0.85-0.9	22
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7193	Intermediate Similarity	NPD4966	Approved
0.7211	Intermediate Similarity	NPD8320	Phase 1
0.7211	Intermediate Similarity	NPD8319	Approved
0.7215	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD7893	Clinical (unspecified phase)

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Structure

NPC100134 OpenBabel07101718192D 34 36 0 0 1 0 0 0 0 0999 V2000 5.1962 -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 -4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 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 -4.0000 -1.7321 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 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 27 1 0 0 0 0 14 34 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 29 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44233935
ChEMBL	CHEMBL557704
ZINC

Physicochemical Properties

Molecular Weight:	468.21
ALogP:	1.5791
MLogP:	3.66
XLogP:	3.227
# Rotatable Bonds:	16
Polar Surface Area:	105.45
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	34

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