NPASS Natural Product

Natural Product: NPC164022

Natural Product ID:	NPC164022
Common Name:	Oplodiol
IUPAC Name:	(1R,4S,4aR,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene-1,4-diol
Synonyms:	Oplodiol
Molecular Formula:	C15H26O2
Standard InCHIKey:	SOZSXJHFVBBAOY-TUVASFSCSA-N
Standard InCHI:	InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15+/m1/s1
Canonical SMILES:	CC(C1=CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)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	Reference
NPO10294	Homalomena aromatica	Species	Araceae	Eukaryota	Root	PMID[1368861]
NPO10294	Homalomena aromatica	Species	Araceae	Eukaryota		UNPD*
NPO10605	Tristania conferta	Species	Myrtaceae	Eukaryota		UNPD*
NPO10638	Plectranthus myrianthus	Species	Lamiaceae	Eukaryota		UNPD*
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota		UNPD*
NPO11190	Veronica polita	Species	Plantaginaceae	Eukaryota		UNPD*
NPO11575	Artemisia japonica	Species	Asteraceae	Eukaryota	Aerial parts	PMID[11440075]
NPO11576	Glycosmis macrophylla	Species	Rutaceae	Eukaryota		UNPD*
NPO11843	Stephania zippeliana	Species	Menispermaceae	Eukaryota		UNPD*
NPO12091	Martensia denticulata	Species	Delesseriaceae	Eukaryota		UNPD*

Showing 1 to 10 of 43 entries

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	<	5	ug/ml	12444686

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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 NPC164022 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	83
0.1-0.2	888
0.2-0.3	3865
0.3-0.4	11440
0.4-0.5	6139
0.5-0.6	4365
0.6-0.7	2960
0.7-0.8	950
0.8-0.85	148
0.85-0.9	46
0.9-0.95	4
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7975	Intermediate Similarity	NPC202389
0.8	Intermediate Similarity	NPC478102
0.8	Intermediate Similarity	NPC28657
0.8	Intermediate Similarity	NPC288035
0.8	Intermediate Similarity	NPC124172

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 NPC164022 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	120
0.1-0.2	1559
0.2-0.3	4130
0.3-0.4	2349
0.4-0.5	580
0.5-0.6	218
0.6-0.7	167
0.7-0.8	33
0.8-0.85	5
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
0.6022	Remote Similarity	NPD6101	Approved
0.6024	Remote Similarity	NPD4732	Discontinued
0.6049	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD1145	Discontinued

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	12313756
ChEMBL	CHEMBL465432
ZINC

Physicochemical Properties

Molecular Weight:	238.19
ALogP:	0.8766
MLogP:	2.89
XLogP:	2.806
# Rotatable Bonds:	7
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	17

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