NPASS Natural Product

Natural Product: NPC209944

Natural Product ID:	NPC209944
Common Name:	(3Beta,24R)-Stigmasta-5,28-Diene-3,24-Diol
IUPAC Name:	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms:
Molecular Formula:	C29H48O2
Standard InCHIKey:	OPGVEUGCNGNPSX-MEBFPAKGSA-N
Standard InCHI:	InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1
Canonical SMILES:	C=C[C@](C(C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10988	Crambe chelastra	Species	Esperiopsidae	Eukaryota	UNPD*
NPO11653	Sargassum ringoldianum	Species	Sargassaceae	Eukaryota	UNPD*
NPO22674	Caulerpa racemosa	Species	Caulerpaceae	Eukaryota	PMID[25497963]
NPO2751	Berchemia zeyheri	Species	Rhamnaceae	Eukaryota	UNPD*
NPO847	Bignonia venusta	Species	Bignoniaceae	Eukaryota	UNPD*
NPO8725	Aristolochia indica	Species	Aristolochiaceae	Eukaryota	UNPD*

Showing 1 to 6 of 6 entries

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Biological Activity

Activity Type	# Activity
IC50	3
MIC	1
Others	5

Activity Type	# Activity
Cell Line	1
Individual Protein	6
Organism	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1210	Individual Protein	T-cell protein-tyrosine phosphatase	Homo sapiens	Inhibition	<	50	%	25497963
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	10340	nM	25497963
NPT1870	Individual Protein	Receptor-type tyrosine-protein phosphatase F (LAR)	Homo sapiens	Inhibition	<	50	%	25497963
NPT2	Others	Unspecified		IC50	>	100000	nM	25497963
NPT205	Individual Protein	Protein-tyrosine phosphatase 1C	Homo sapiens	Inhibition	<	50	%	25497963
NPT206	Individual Protein	Protein-tyrosine phosphatase 2C	Homo sapiens	Inhibition	<	50	%	25497963
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000	nM	25497963
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	0.125	ug/ml	11720535
NPT911	Individual Protein	Dual specificity phosphatase Cdc25B	Homo sapiens	Inhibition	<	50	%	25497963

Showing 1 to 9 of 9 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 NPC209944 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	100
0.1-0.2	810
0.2-0.3	3244
0.3-0.4	10346
0.4-0.5	6987
0.5-0.6	4424
0.6-0.7	3333
0.7-0.8	1228
0.8-0.85	239
0.85-0.9	99
0.9-0.95	63
0.95-1	16

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Similarity Score	Similarity Level	Natural Product ID
0.8434	Intermediate Similarity	NPC471224
0.8442	Intermediate Similarity	NPC201048
0.8442	Intermediate Similarity	NPC476736
0.8442	Intermediate Similarity	NPC476366
0.8442	Intermediate Similarity	NPC91858

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 NPC209944 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	126
0.1-0.2	1160
0.2-0.3	3923
0.3-0.4	2602
0.4-0.5	834
0.5-0.6	199
0.6-0.7	214
0.7-0.8	69
0.8-0.85	22
0.85-0.9	10
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6512	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD6673	Approved
0.6526	Remote Similarity	NPD6080	Approved
0.6526	Remote Similarity	NPD6904	Approved
0.6548	Remote Similarity	NPD4747	Approved

Showing 1 to 5 of 200 entries

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Structure

CID209944 OpenBabel06191716002D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.4978 4.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 5.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 6.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 3.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 4.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3547 3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 1.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 3.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 -1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6052 5.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 2.9275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.9762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6917 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3840 1.9518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5377 0.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8460 0.4881 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 -2.5380 1.4637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1785 4.7099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5570 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 5.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 29 1 0 0 0 0 20 4 1 1 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 22 30 1 6 0 0 0 23 9 1 1 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 6 0 0 0 25 28 1 6 0 0 0 26 27 1 6 0 0 0 27 5 1 6 0 0 0 28 6 1 6 0 0 0 29 31 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	14161396
ChEMBL	CHEMBL524098
ZINC

Physicochemical Properties

Molecular Weight:	428.37
ALogP:	1.8051
MLogP:	4.43
XLogP:	8.59
# Rotatable Bonds:	13
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	31

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