NPASS Natural Product

Natural Product: NPC235889

Natural Product ID:	NPC235889
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C31H44O5
Standard InCHIKey:	LFOGMLHBIASASZ-CNWSIUGMSA-N
Standard InCHI:	InChI=1S/C31H44O5/c1-17(2)14-23(34)27(35)19(4)26-24(36-20(5)32)15-29(7)25-9-8-21-18(3)22(33)10-11-30(21)16-31(25,30)13-12-28(26,29)6/h10-11,14,18-19,21,24-27,35H,8-9,12-13,15-16H2,1-7H3/t18-,19-,21-,24-,25-,26-,27+,28+,29-,30+,31-/m0/s1
Canonical SMILES:	CC(=CC(=O)[C@@H]([C@H]([C@H]1[C@@H](OC(=O)C)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C=CC(=O)[C@H]2C)C)C)O)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
NPO16384	Neoboutonia melleri	Species	Euphorbiaceae	Eukaryota				PMID[22206869]
NPO16384	Neoboutonia melleri	Species	Euphorbiaceae	Eukaryota				PMID[22168134]

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Biological Activity

Activity Type	# Activity
IC50	2
Others	6

Activity Type	# Activity
Others	8

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	IC50	>	1000000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	FC	=	53		DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified	FC	=	1.1		19093848
NPT2	Others	Unspecified	FC	=	5.2		25918997
NPT2	Others	Unspecified	FC	=	1.1		19786608
NPT2	Others	Unspecified	FC	=	53		18053715
NPT2	Others	Unspecified	FC	=	5.2		20521771
NPT2	Others	Unspecified	IC50	>	1000000	nM	9644063

Showing 1 to 8 of 8 entries

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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 NPC235889 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	147
0.1-0.2	745
0.2-0.3	2921
0.3-0.4	6522
0.4-0.5	9067
0.5-0.6	4347
0.6-0.7	4590
0.7-0.8	2290
0.8-0.85	213
0.85-0.9	34
0.9-0.95	10
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8081	Intermediate Similarity	NPC262043
0.8081	Intermediate Similarity	NPC66344
0.8081	Intermediate Similarity	NPC31985
0.8081	Intermediate Similarity	NPC186688
0.8081	Intermediate Similarity	NPC474570

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 NPC235889 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	147
0.1-0.2	1191
0.2-0.3	3473
0.3-0.4	2857
0.4-0.5	898
0.5-0.6	226
0.6-0.7	169
0.7-0.8	109
0.8-0.85	58
0.85-0.9	30
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.701	Intermediate Similarity	NPD6942	Approved
0.701	Intermediate Similarity	NPD7339	Approved
0.7016	Intermediate Similarity	NPD7507	Approved
0.703	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD1698	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC235889 OpenBabel07101719512D 36 40 0 0 1 0 0 0 0 0999 V2000 -4.8973 -5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -5.8564 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 -3.9703 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 0.9135 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 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 1.7321 -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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 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 -3.9192 -5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9921 -2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7709 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 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 -2.6320 -3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3230 -3.0032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7709 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -4.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -2.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 5 20 1 0 0 0 0 6 28 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 3 1 6 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 4 1 1 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 32 2 0 0 0 0 20 36 1 0 0 0 0 21 30 1 1 0 0 0 22 33 2 0 0 0 0 23 27 1 0 0 0 0 23 34 2 0 0 0 0 24 26 1 0 0 0 0 24 36 1 1 0 0 0 25 29 1 6 0 0 0 25 31 1 0 0 0 0 26 28 1 1 0 0 0 27 35 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 6 0 0 0 30 31 1 6 0 0 0 31 13 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	57332506
ChEMBL	CHEMBL1941164
ZINC

Physicochemical Properties

Molecular Weight:	496.32
ALogP:	1.7221
MLogP:	4.32
XLogP:	6.389
# Rotatable Bonds:	14
Polar Surface Area:	80.67
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	36

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