NPASS Natural Product

Natural Product: NPC48342

Natural Product ID:	NPC48342
Common Name:	Estradiol
IUPAC Name:	(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Synonyms:	Adgyn Estro; Agofollin; Alfatradiol; Alora; Aquagen; Bedol; Climara; Climara Pro; Depo-Estradiol; Dermestril 100; Dermestril 25; Dermestril 50; Dermestril Septem 25; Dermestril Septem 50; Dermestril Septem 75; Destradiol; Dihydrotheelin; Dihydroxyestrin; Divigel; E-Cypionate; Elestrim; Elestrin; Elleste Solo; Elleste Solo MX 40; Elleste Solo MX 80; Esclim; Estrace; Estraderm; Estraderm MX 100; Estraderm MX 25; Estraderm MX 50; Estraderm MX 75; Estraderm TTS 100; Estraderm TTS 25; Estraderm TTS 50; Estradiol; Estradiol Hemihydrate; Estrasorb; Estring; Estrogel; Evamist; Evorel 100; Evorel 25; Evorel 50; Evorel 75; Fematrix 40; Fematrix 80; Fempatch; FemSeven 100; FemSeven 50; FemSeven 75; Gvnodiol; Gynergon; Gynodiol; Gynoestryl; Gynogen; Innofem; Menorest 37.5; Menorest 50; Menorest 75; Menoring 50; Menostar; Minivelle; Oestradiol; Progynova TS; Sandrena; Vagifem; Vagifem 18; Vagifem 8; Vivelle; Vivelle-Dot; Zumenon
Molecular Formula:	C18H24O2
Standard InCHIKey:	VOXZDWNPVJITMN-ZBRFXRBCSA-N
Standard InCHI:	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Canonical SMILES:	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)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	Reference
NPO12246	Moschus chrysogaster	Species	Moschidae	Eukaryota		TCMID*
NPO12804	Onobrychis ebenoides	Species	Fabaceae	Eukaryota		PMID[18986200]
NPO13077	Amygdalus communis vas	NA	NA	NA		TCMSP*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		TCMID*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		HerDing*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24033227]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[8478958]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[10585175]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[8478958]

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Biological Activity

Activity Type	# Activity
EC50	113
ED50	10
IC50	150
Kd	32
Ki	35
Others	255
Potency	149

Activity Type	# Activity
Cell Line	51
Individual Protein	401
Organism	63
Others	156
Protein Family	73

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		32642.7	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		26608.6	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		25929	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		33498.3	nM	PubChem BioAssay data set
NPT102	Individual Protein	Interleukin-8	Homo sapiens	Potency		74978	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		33491.5	nM	PubChem BioAssay data set
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		2393.4	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		15848.9	nM	PubChem BioAssay data set
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	IC50	=	1.3	nM	15203155
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	100		12723952

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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 NPC48342 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	202
0.1-0.2	1106
0.2-0.3	1733
0.3-0.4	4669
0.4-0.5	7877
0.5-0.6	8694
0.6-0.7	5363
0.7-0.8	1078
0.8-0.85	114
0.85-0.9	26
0.9-0.95	23
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.7917	Intermediate Similarity	NPC176730
0.7917	Intermediate Similarity	NPC322239
0.792	Intermediate Similarity	NPC154696
0.7923	Intermediate Similarity	NPC196193
0.7926	Intermediate Similarity	NPC221134

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 NPC48342 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	215
0.1-0.2	949
0.2-0.3	1073
0.3-0.4	2540
0.4-0.5	2341
0.5-0.6	1410
0.6-0.7	525
0.7-0.8	82
0.8-0.85	11
0.85-0.9	9
0.9-0.95	4
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD5241	Discontinued
0.6667	Remote Similarity	NPD5408	Approved
0.6667	Remote Similarity	NPD9500	Approved
0.6667	Remote Similarity	NPD5404	Approved
0.6667	Remote Similarity	NPD6346	Approved

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Structure

External Identifiers

PubChem CID	5757
ChEMBL	CHEMBL135
ZINC

Physicochemical Properties

Molecular Weight:	272.18
ALogP:	-0.4699
MLogP:	3.22
XLogP:	4.646
# Rotatable Bonds:	3
Polar Surface Area:	40.46
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	20

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