NPASS Natural Product

Natural Product: NPC4286

Natural Product ID:	NPC4286
Common Name:	3Beta-Hydroxy-13-Hydroxymethyl-12-Methoxy-Ent-Podocarp-6,8,11,13-Tetraene
IUPAC Name:	(2S,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
Synonyms:
Molecular Formula:	C19H26O3
Standard InCHIKey:	OQWQQASPTCXQLO-AOIWGVFYSA-N
Standard InCHI:	InChI=1S/C19H26O3/c1-18(2)16-6-5-12-9-13(11-20)15(22-4)10-14(12)19(16,3)8-7-17(18)21/h5-6,9-10,16-17,20-21H,7-8,11H2,1-4H3/t16-,17+,19+/m1/s1
Canonical SMILES:	COc1cc2c(cc1CO)C=C[C@H]1[C@@]2(C)CC[C@@H](C1(C)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	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	=	30500	nM	24400834
NPT2	Others	Unspecified		Ratio IC50/EC50	=	4.9		24400834
NPT2	Others	Unspecified		IC50	=	150900	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 NPC4286 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	250
0.1-0.2	1131
0.2-0.3	1906
0.3-0.4	5336
0.4-0.5	7504
0.5-0.6	3725
0.6-0.7	7761
0.7-0.8	2976
0.8-0.85	252
0.85-0.9	43
0.9-0.95	3
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8088	Intermediate Similarity	NPC258780
0.8088	Intermediate Similarity	NPC313081
0.8092	Intermediate Similarity	NPC325294
0.8092	Intermediate Similarity	NPC276212
0.8092	Intermediate Similarity	NPC321822

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 NPC4286 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	960
0.2-0.3	1248
0.3-0.4	2427
0.4-0.5	2159
0.5-0.6	1156
0.6-0.7	746
0.7-0.8	197
0.8-0.85	16
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7034	Intermediate Similarity	NPD5588	Approved
0.7037	Intermediate Similarity	NPD5125	Phase 3
0.7037	Intermediate Similarity	NPD5126	Approved
0.7037	Intermediate Similarity	NPD5844	Phase 1
0.7042	Intermediate Similarity	NPD840	Approved

Showing 1 to 5 of 200 entries

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Structure

CID4286 OpenBabel06191715322D 22 24 0 0 1 0 0 0 0 0999 V2000 0.2588 0.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 6 0 0 0 17 18 1 0 0 0 0 17 21 1 1 0 0 0 19 3 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	76317305
ChEMBL	CHEMBL3103101
ZINC

Physicochemical Properties

Molecular Weight:	302.19
ALogP:	0.4159
MLogP:	3.22
XLogP:	3.86
# Rotatable Bonds:	8
Polar Surface Area:	49.69
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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