NPASS Natural Product

Natural Product: NPC270958

Natural Product ID:	NPC270958
Common Name:	n.a.
IUPAC Name:
Synonyms:	6Beta-Hydroxyneoboutomellerone
Molecular Formula:	C34H48O8
Standard InCHIKey:	HEMHDIHNEPEXBX-CKVQJATHSA-N
Standard InCHI:	InChI=1S/C34H48O8/c1-17(15-35)18(2)29(40)30(42-22(6)37)20(4)28-25(41-21(5)36)14-32(8)26-13-24(39)27-19(3)23(38)9-10-34(27)16-33(26,34)12-11-31(28,32)7/h9-10,17,19-20,24-28,30,35,39H,2,11-16H2,1,3-8H3/t17-,19+,20-,24+,25-,26-,27+,28-,30+,31+,32-,33-,34+/m0/s1
Canonical SMILES:	OC[C@@H](C(=C)C(=O)[C@@H]([C@H]([C@H]1[C@@H](OC(=O)C)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2C[C@H]([C@@H]2[C@]3(C1)C=CC(=O)[C@H]2C)O)C)C)OC(=O)C)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]

Showing 1 to 2 of 2 entries

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Biological Activity

Activity Type	# Activity
IC50	2
Others	5

Activity Type	# Activity
Others	7

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	IC50	>	1000000	nM	23837944
NPT2	Others	Unspecified	FC	=	5.1		9857088
NPT2	Others	Unspecified	FC	=	5.1		18411318
NPT2	Others	Unspecified	FC	=	31		18070958
NPT2	Others	Unspecified	IC50	>	1000000	nM	25517209
NPT2	Others	Unspecified	FC	=	31		20624681
NPT2	Others	Unspecified	FC	=	1.2		17503850

Showing 1 to 7 of 7 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 NPC270958 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	176
0.1-0.2	895
0.2-0.3	2934
0.3-0.4	5550
0.4-0.5	9527
0.5-0.6	4566
0.6-0.7	4319
0.7-0.8	2583
0.8-0.85	291
0.85-0.9	34
0.9-0.95	7
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.8108	Intermediate Similarity	NPC264048
0.8108	Intermediate Similarity	NPC191892
0.8108	Intermediate Similarity	NPC311612
0.8108	Intermediate Similarity	NPC87927
0.8108	Intermediate Similarity	NPC95585

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 NPC270958 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	179
0.1-0.2	1403
0.2-0.3	3601
0.3-0.4	2562
0.4-0.5	859
0.5-0.6	236
0.6-0.7	152
0.7-0.8	96
0.8-0.85	43
0.85-0.9	27
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6797	Remote Similarity	NPD4522	Approved
0.6797	Remote Similarity	NPD7516	Approved
0.6806	Remote Similarity	NPD7236	Approved
0.6807	Remote Similarity	NPD5091	Approved
0.6814	Remote Similarity	NPD5785	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC270958 OpenBabel07101718192D 42 46 0 0 1 0 0 0 0 0999 V2000 5.7633 5.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 3.9190 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 4.8363 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 3.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -0.4135 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 0.5000 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 0.8660 1.5000 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 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 6.3564 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 4.7852 5.6132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4762 4.6622 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 3.8581 2.7601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6369 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 4.0385 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 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1369 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 1 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 3.5491 1.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4980 4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 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 4.4251 7.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 4.9895 0.0000 O 0 0 0 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 5.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 3.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 18 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 31 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 33 1 0 0 0 0 13 24 1 0 0 0 0 13 26 1 0 0 0 0 14 25 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 1 1 6 0 0 0 17 18 1 0 0 0 0 18 29 1 0 0 0 0 19 3 1 6 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 4 1 1 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 36 2 0 0 0 0 21 41 1 0 0 0 0 22 37 2 0 0 0 0 22 42 1 0 0 0 0 23 38 2 0 0 0 0 24 27 1 0 0 0 0 24 39 1 1 0 0 0 25 28 1 0 0 0 0 25 41 1 1 0 0 0 26 32 1 6 0 0 0 26 33 1 0 0 0 0 27 34 1 1 0 0 0 28 31 1 1 0 0 0 29 40 2 0 0 0 0 30 29 1 1 0 0 0 30 42 1 0 0 0 0 31 32 1 1 0 0 0 32 8 1 6 0 0 0 33 34 1 6 0 0 0 34 10 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	57331959
ChEMBL	CHEMBL1941156
ZINC

Physicochemical Properties

Molecular Weight:	584.33
ALogP:	0.082
MLogP:	4.32
XLogP:	4.264
# Rotatable Bonds:	19
Polar Surface Area:	127.2
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	42

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