NPASS Natural Product

Natural Product: NPC196227

Natural Product ID:	NPC196227
Common Name:	Ustusol B
IUPAC Name:	(4R,4aS,6R,8aS)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
Synonyms:	Ustusol B
Molecular Formula:	C15H24O4
Standard InCHIKey:	MMMVWBXLRFTTSV-UEEZHKSASA-N
Standard InCHI:	InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12+,14+,15-/m1/s1
Canonical SMILES:	OC[C@@]1(O)C(=CC(=O)[C@@H]2[C@]1(C)C[C@H](O)CC2(C)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	Reference
NPO10770	Ptilota pectinata	Species	Ceramiaceae	Eukaryota	UNPD*
NPO11408	Podocarpus amarus	Species	Podocarpaceae	Eukaryota	UNPD*
NPO11760	Teucrium orientale	Species	Lamiaceae	Eukaryota	UNPD*
NPO13013	Saccharothrix mutabilis	Species	Pseudonocardiaceae	Bacteria	UNPD*
NPO13789	Paranephelius uniflorus	Species	Asteraceae	Eukaryota	UNPD*
NPO14002	Petalostemon purpureum	Species	Fabaceae	Eukaryota	UNPD*
NPO14575	Periploca forrestii	Species	Cosmopterigidae	Eukaryota	UNPD*
NPO14813	Agaricus silvaticus	Species	Agaricaceae	Eukaryota	UNPD*
NPO15004	Artemisia taurica	Species	Asteraceae	Eukaryota	UNPD*
NPO15545	Veltheimia viridifolia	Species	Hyacinthaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	100000	nM	19769341
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000	nM	19769341

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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 NPC196227 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	137
0.1-0.2	818
0.2-0.3	2669
0.3-0.4	4705
0.4-0.5	10116
0.5-0.6	5629
0.6-0.7	4585
0.7-0.8	2035
0.8-0.85	147
0.85-0.9	44
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.798	Intermediate Similarity	NPC23364
0.798	Intermediate Similarity	NPC103051
0.798	Intermediate Similarity	NPC114274
0.7981	Intermediate Similarity	NPC300026
0.7982	Intermediate Similarity	NPC475041

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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 NPC196227 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	144
0.1-0.2	1396
0.2-0.3	3586
0.3-0.4	2485
0.4-0.5	1002
0.5-0.6	250
0.6-0.7	199
0.7-0.8	99
0.8-0.85	0
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
0.6471	Remote Similarity	NPD4522	Approved
0.6471	Remote Similarity	NPD7524	Approved
0.6495	Remote Similarity	NPD7645	Phase 2
0.6496	Remote Similarity	NPD6868	Approved
0.65	Remote Similarity	NPD8513	Phase 3

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Structure

External Identifiers

PubChem CID	44557562
ChEMBL	CHEMBL1080768
ZINC

Physicochemical Properties

Molecular Weight:	268.17
ALogP:	0.0056
MLogP:	2.67
XLogP:	0.105
# Rotatable Bonds:	8
Polar Surface Area:	77.76
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	19

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