NPASS Natural Product

Natural Product: NPC472277

Natural Product ID:	NPC472277
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C24H26O6
Standard InCHIKey:	WJLIWRPTTBXGIV-GFCCVEGCSA-N
Standard InCHI:	InChI=1S/C24H26O6/c1-11(2)7-8-14-20-16(18(26)13-9-10-15(25)19(27)22(13)30-20)23-17(21(14)28-6)24(4,5)12(3)29-23/h7,9-10,12,25,27H,8H2,1-6H3/t12-/m1/s1
Canonical SMILES:	COc1c(CC=C(C)C)c2oc3c(O)c(O)ccc3c(=O)c2c2c1C(C)(C)[C@H](O2)C
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
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	Roots			PMID[25322455]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	14800	nM	10.6019/CHEMBL1201861

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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 NPC472277 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	326
0.1-0.2	1127
0.2-0.3	2219
0.3-0.4	4966
0.4-0.5	7381
0.5-0.6	3282
0.6-0.7	3041
0.7-0.8	4606
0.8-0.85	2044
0.85-0.9	1432
0.9-0.95	440
0.95-1	25

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Similarity Score	Similarity Level	Natural Product ID
0.9226	High Similarity	NPC29231
0.9231	High Similarity	NPC473996
0.9231	High Similarity	NPC471982
0.9231	High Similarity	NPC60972
0.9231	High Similarity	NPC472912

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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 NPC472277 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	325
0.1-0.2	833
0.2-0.3	1566
0.3-0.4	2544
0.4-0.5	2032
0.5-0.6	1106
0.6-0.7	517
0.7-0.8	183
0.8-0.85	34
0.85-0.9	15
0.9-0.95	6
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7121	Intermediate Similarity	NPD7701	Phase 2
0.7125	Intermediate Similarity	NPD2798	Approved
0.7126	Intermediate Similarity	NPD1471	Phase 3
0.7128	Intermediate Similarity	NPD6823	Phase 2
0.7134	Intermediate Similarity	NPD6355	Discontinued

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Structure

NPC472277 OpenBabel07101718302D 30 33 0 0 1 0 0 0 0 0999 V2000 0.2079 5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8060 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 2.9781 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 1.9400 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 12 3 1 6 0 0 0 12 24 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 22 2 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 20 30 1 0 0 0 0 21 28 1 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3357566
ZINC

Physicochemical Properties

Molecular Weight:	410.17
ALogP:	1.2481
MLogP:	3.44
XLogP:	3.577
# Rotatable Bonds:	11
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	30

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