NPASS Natural Product

Natural Product: NPC140133

Natural Product ID:	NPC140133
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C27H36O5
Standard InCHIKey:	MJJYRBWVKARFOM-FORJUWHVSA-N
Standard InCHI:	InChI=1S/C27H36O5/c1-14-10-17(28)22-23-19(12-20-25(2,3)21(29)8-9-26(20,22)4)32-18-7-6-15(24(30)31)11-16(18)13-27(14,23)5/h6-7,11,14,17,19-21,28-29H,8-10,12-13H2,1-5H3,(H,30,31)/t14-,17+,19-,20-,21-,26-,27-/m1/s1
Canonical SMILES:	O[C@H]1C[C@@H](C)[C@@]2(C3=C1[C@]1(C)CC[C@H](C([C@H]1C[C@H]3Oc1c(C2)cc(cc1)C(=O)O)(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
NPO32593	nostoc commune(eawag 122b)	Species	Nostocaceae	Bacteria				PMID[11000038]

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Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	4	ppm	26169128
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	128	ppm	19489596

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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 NPC140133 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	247
0.1-0.2	1061
0.2-0.3	1800
0.3-0.4	3538
0.4-0.5	6525
0.5-0.6	6123
0.6-0.7	4413
0.7-0.8	6708
0.8-0.85	449
0.85-0.9	22
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8121	Intermediate Similarity	NPC291742
0.8121	Intermediate Similarity	NPC296558
0.8121	Intermediate Similarity	NPC477594
0.8121	Intermediate Similarity	NPC477893
0.8125	Intermediate Similarity	NPC104736

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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 NPC140133 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	882
0.2-0.3	1392
0.3-0.4	2195
0.4-0.5	2176
0.5-0.6	1386
0.6-0.7	624
0.7-0.8	219
0.8-0.85	14
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
0.7114	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6233	Phase 2
0.7119	Intermediate Similarity	NPD6797	Phase 2
0.7124	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7028	Phase 2

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Structure

NPC140133 OpenBabel07101718182D 32 36 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.8660 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -2.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -2.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -1.0517 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 0.6213 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8832 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -1.0517 0.0000 C 0 0 0 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 0.4483 -1.6730 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 -2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 2 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 1 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 -0.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 -1.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 27 1 1 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 17 22 1 0 0 0 0 17 28 1 1 0 0 0 18 32 1 0 0 0 0 19 12 1 6 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 21 25 1 0 0 0 0 21 29 1 6 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 26 4 1 6 0 0 0 27 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10503263
ChEMBL	CHEMBL487789
ZINC

Physicochemical Properties

Molecular Weight:	440.26
ALogP:	0.8138
MLogP:	3.88
XLogP:	3.727
# Rotatable Bonds:	9
Polar Surface Area:	86.99
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	32

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