NPASS Natural Product

Natural Product: NPC218602

Natural Product ID:	NPC218602
Common Name:	2-(Dimethylamino)Ethyl (2E)-2-[(1R,4As,4Br,7S,8Ar,10As)-7-Hydroxy-1,4B,8,8-Tetramethyl-10-Oxo-1,3,4,4A,5,6,7,8A,9,10A-Decahydrophenanthren-2-Ylidene]Acetate;Sulfuric Acid
IUPAC Name:	2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;sulfuric acid
Synonyms:
Molecular Formula:	C24H39NO4.H2O4S
Standard InCHIKey:	IVYNQROYSGOIQF-FSBQAMRBSA-N
Standard InCHI:	InChI=1S/C24H39NO4.H2O4S/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4;1-5(2,3)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3;(H2,1,2,3,4)/b16-13+;/t15-,17-,19-,20-,22-,24+;/m0./s1
Canonical SMILES:	OS(=O)(=O)O.CN(CCOC(=O)/C=C/1CC[C@H]2[C@H]([C@H]1C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(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	Reference
NPO12071	Erythrophleum guineense	Species	Fabaceae	Eukaryota	HerDing*
NPO13887	Erythrophleum suaveolens	Species	Fabaceae	Eukaryota	HerDing*
NPO20490	Erythrophleum ivorense	Species	Fabaceae	Eukaryota	HerDing*

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Biological Activity

Activity Type	# Activity
GI50	58

Activity Type	# Activity
Cell Line	58

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set

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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 NPC218602 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	68
0.1-0.2	441
0.2-0.3	2014
0.3-0.4	5551
0.4-0.5	11760
0.5-0.6	5547
0.6-0.7	4377
0.7-0.8	1128
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7429	Intermediate Similarity	NPC127689
0.7429	Intermediate Similarity	NPC225585
0.7429	Intermediate Similarity	NPC470588
0.7431	Intermediate Similarity	NPC110937
0.7431	Intermediate Similarity	NPC189880

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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 NPC218602 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	84
0.1-0.2	518
0.2-0.3	2566
0.3-0.4	3361
0.4-0.5	1838
0.5-0.6	520
0.6-0.7	221
0.7-0.8	51
0.8-0.85	2
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
0.6241	Remote Similarity	NPD8448	Approved
0.6241	Remote Similarity	NPD8384	Approved
0.625	Remote Similarity	NPD7641	Discontinued
0.625	Remote Similarity	NPD5208	Approved
0.626	Remote Similarity	NPD7642	Approved

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Structure

CID218602 OpenBabel06191716012D 34 35 0 0 1 0 0 0 0 0999 V2000 6.5622 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -9.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -9.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6962 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3660 -1.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5622 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2942 -8.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1603 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1603 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 1 1 1 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 6 0 0 0 18 26 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 6 0 0 0 20 23 1 0 0 0 0 20 27 1 6 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 18 1 1 0 0 0 24 4 1 6 0 0 0 30 34 1 0 0 0 0 31 34 1 0 0 0 0 32 34 2 0 0 0 0 33 34 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54603654
ChEMBL	CHEMBL1988792
ZINC

Physicochemical Properties

Molecular Weight:	405.29
ALogP:	0.678
MLogP:	3.55
XLogP:	2.976
# Rotatable Bonds:	12
Polar Surface Area:	66.84
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	29

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