NPASS Natural Product

Natural Product: NPC151488

Natural Product ID:	NPC151488
Common Name:	Gymnasterone B
IUPAC Name:
Synonyms:
Molecular Formula:	C28H40O3
Standard InCHIKey:	NMGBSMCZPMYTKL-DBRZCXIFSA-N
Standard InCHI:	InChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)21-15-25-28(31-25)22-14-24(30)23-13-19(29)9-11-26(23,5)20(22)10-12-27(21,28)6/h7-8,14,16-18,20-21,23,25H,9-13,15H2,1-6H3/b8-7+/t17-,18+,20-,21+,23-,25+,26+,27+,28+/m0/s1
Canonical SMILES:	O=C1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)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
NPO33119	gymnascella dankaliensis	Species	Gymnoascaceae	Eukaryota				PMID[17988094]

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Biological Activity

Activity Type	# Activity
ED50	1
GI50	39

Activity Type	# Activity
Cell Line	35
Others	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1097	Cell Line	MKN-45	Homo sapiens	GI50	=	72443.6	nM	PubChem BioAssay data set
NPT1179	Cell Line	MKN-28	Homo sapiens	GI50	=	60255.96	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	30199.52	nM	15568762
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	<	100000	nM	17190444
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	=	69183.1	nM	18710917
NPT168	Cell Line	P388	Mus musculus	ED50	=	1.6	ug/ml	17315955
NPT2	Others	Unspecified		GI50	<	100000	nM	17190444
NPT2	Others	Unspecified		GI50	=	26915.35	nM	19581457
NPT2	Others	Unspecified		GI50	=	15135.61	nM	19581457
NPT2	Others	Unspecified		GI50	<	100000	nM	19581457

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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 NPC151488 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	162
0.1-0.2	991
0.2-0.3	2875
0.3-0.4	7163
0.4-0.5	9132
0.5-0.6	4952
0.6-0.7	4176
0.7-0.8	1385
0.8-0.85	50
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7714	Intermediate Similarity	NPC472868
0.7714	Intermediate Similarity	NPC119493
0.7714	Intermediate Similarity	NPC204833
0.7714	Intermediate Similarity	NPC209502
0.7727	Intermediate Similarity	NPC238667

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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 NPC151488 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	173
0.1-0.2	1299
0.2-0.3	3662
0.3-0.4	2603
0.4-0.5	920
0.5-0.6	181
0.6-0.7	179
0.7-0.8	134
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6733	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD4695	Discontinued
0.6735	Remote Similarity	NPD7525	Registered
0.6737	Remote Similarity	NPD6942	Approved
0.6737	Remote Similarity	NPD7339	Approved

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Structure

NPC151488 OpenBabel07101719152D 31 35 0 0 1 0 0 0 0 0999 V2000 -4.6046 -5.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -6.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -3.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -3.9814 0.0000 C 0 0 0 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 0.6146 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -4.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -3.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -1.9781 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 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 -5.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 -4.6051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0522 -3.2382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5380 0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7431 -2.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0739 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 0.5219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9400 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8060 -0.4781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2079 -1.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4041 1.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.0219 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 16 1 0 0 0 0 2 16 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 3 1 1 0 0 0 18 4 1 6 0 0 0 18 21 1 0 0 0 0 19 29 2 0 0 0 0 20 22 1 0 0 0 0 20 26 1 1 0 0 0 21 27 1 1 0 0 0 23 24 1 0 0 0 0 23 26 1 6 0 0 0 24 30 2 0 0 0 0 25 28 1 6 0 0 0 25 31 1 0 0 0 0 26 5 1 1 0 0 0 27 28 1 1 0 0 0 28 22 1 6 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24179237
ChEMBL	CHEMBL251666
ZINC

Physicochemical Properties

Molecular Weight:	424.30
ALogP:	1.3961
MLogP:	4.21
XLogP:	5.751
# Rotatable Bonds:	10
Polar Surface Area:	46.67
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	31

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