NPASS Natural Product

Natural Product: NPC32322

Natural Product ID:	NPC32322
Common Name:	12-Hydroxy-13-Methyl-Ent-Podocarp-6,8,11,13-Tetraen-3-One
IUPAC Name:	(4aR,10aS)-6-hydroxy-1,1,4a,7-tetramethyl-4,10a-dihydro-3H-phenanthren-2-one
Synonyms:
Molecular Formula:	C18H22O2
Standard InCHIKey:	GARWSBVNXDNAOV-QAPCUYQASA-N
Standard InCHI:	InChI=1S/C18H22O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h5-6,9-10,15,19H,7-8H2,1-4H3/t15-,18+/m1/s1
Canonical SMILES:	O=C1CC[C@@]2([C@@H](C1(C)C)C=Cc1c2cc(O)c(c1)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
NPO1253	Nasturtium officinale	Species	Brassicaceae	Eukaryota				UNPD*
NPO670	Hyrtios gumminae	Species	Thorectidae	Eukaryota				UNPD*
NPO8960	Flueggea virosa	Species	Phyllanthaceae	Eukaryota	roots	Pingtung County, Taiwan	2011-SEP	PMID[24400834]
NPO8960	Flueggea virosa	Species	Phyllanthaceae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	1
Others	1

Activity Type	# Activity
Organism	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	25500	nM	24400834
NPT2	Others	Unspecified		Ratio IC50/EC50	=	3.4		24400834
NPT2	Others	Unspecified		IC50	=	86500	nM	24400834

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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 NPC32322 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	199
0.1-0.2	1164
0.2-0.3	1654
0.3-0.4	4657
0.4-0.5	7548
0.5-0.6	6190
0.6-0.7	7345
0.7-0.8	1824
0.8-0.85	206
0.85-0.9	71
0.9-0.95	29
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8154	Intermediate Similarity	NPC55949
0.8158	Intermediate Similarity	NPC252105
0.816	Intermediate Similarity	NPC120545
0.8167	Intermediate Similarity	NPC317869
0.8167	Intermediate Similarity	NPC322239

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 NPC32322 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	238
0.1-0.2	984
0.2-0.3	969
0.3-0.4	2381
0.4-0.5	2403
0.5-0.6	1458
0.6-0.7	583
0.7-0.8	131
0.8-0.85	8
0.85-0.9	4
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6781	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.679	Remote Similarity	NPD5190	Phase 2
0.6791	Remote Similarity	NPD17	Approved
0.6803	Remote Similarity	NPD4628	Phase 3

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	76317306
ChEMBL	CHEMBL3103102
ZINC

Physicochemical Properties

Molecular Weight:	270.16
ALogP:	1.6678
MLogP:	3.22
XLogP:	3.866
# Rotatable Bonds:	5
Polar Surface Area:	37.3
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	20

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