NPASS Natural Product

Natural Product: NPC164649

Natural Product ID:	NPC164649
Common Name:	Alfatradiol
IUPAC Name:	(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Synonyms:	Alfatradiol
Molecular Formula:	C18H24O2
Standard InCHIKey:	VOXZDWNPVJITMN-SFFUCWETSA-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

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO12246	Moschus chrysogaster	Species	Moschidae	Eukaryota		TCMID*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[12118531]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[499589]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		TCMID*
NPO19783	Cervus elaphus	Species	Cervidae	Eukaryota		TCMID*
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota		TCMID*
NPO29632	Cervus nippon	Species	Cervidae	Eukaryota		TCMID*
NPO30440	Human placenta	NA	NA	NA		TCM_Taiwan*
NPO463	Moschus berezovskii	Species	Moschidae	Eukaryota		TCMID*

Showing 1 to 9 of 9 entries

Previous1Next

Biological Activity

Activity Type	# Activity
EC50	5
IC50	1
Others	2
Potency	60

Activity Type	# Activity
Cell Line	1
Individual Protein	22
Others	45

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	EC50	=	570	nM	11906280
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	EC50	=	1.5	nM	11906280
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Potency		4	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		21689.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		69777.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		21875.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		498.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		17527.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		1230.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		4439	nM	PubChem BioAssay data set

Showing 1 to 10 of 57 entries

Previous1 2 3 4 5 6Next

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 NPC164649 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

Show entries

Search:

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

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC164649 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

Show entries

Search:

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

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	68570
ChEMBL	CHEMBL286452
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

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs