NPASS Natural Product

Natural Product: NPC94666

Natural Product ID:	NPC94666
Common Name:	3Beta,19-Dihydroxy-1(10),15-Rosadien-2-One
IUPAC Name:	(1S,2R,4bR,7R,8aR,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one
Synonyms:
Molecular Formula:	C20H30O3
Standard InCHIKey:	MTAGALXGQXZRRV-JSTLVUAASA-N
Standard InCHI:	InChI=1S/C20H30O3/c1-5-18(2)8-9-19(3)13(11-18)6-7-14-15(19)10-16(22)17(23)20(14,4)12-21/h5,10,13-14,17,21,23H,1,6-9,11-12H2,2-4H3/t13-,14-,17+,18-,19-,20-/m1/s1
Canonical SMILES:	C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=CC(=O)[C@@H]([C@]1(C)CO)O)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
NPO299	Euphorbia ebracteolata	Species	Euphorbiaceae	Eukaryota	roots			PMID[24660966]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	1020	nM	20093033

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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 NPC94666 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	121
0.1-0.2	687
0.2-0.3	2740
0.3-0.4	6540
0.4-0.5	9928
0.5-0.6	4823
0.6-0.7	3865
0.7-0.8	1917
0.8-0.85	215
0.85-0.9	52
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.809	Intermediate Similarity	NPC71507
0.809	Intermediate Similarity	NPC220930
0.809	Intermediate Similarity	NPC272039
0.809	Intermediate Similarity	NPC472484
0.809	Intermediate Similarity	NPC472482

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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 NPC94666 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	130
0.1-0.2	1075
0.2-0.3	3540
0.3-0.4	2839
0.4-0.5	1020
0.5-0.6	232
0.6-0.7	168
0.7-0.8	121
0.8-0.85	28
0.85-0.9	8
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6782	Remote Similarity	NPD7152	Approved
0.6782	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD8328	Phase 3
0.6786	Remote Similarity	NPD7331	Phase 2
0.68	Remote Similarity	NPD6356	Clinical (unspecified phase)

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Structure

NPC94666 OpenBabel07101718312D 23 25 0 0 1 0 0 0 0 0999 V2000 5.5549 2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 0.8912 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 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 2.4659 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 4.3301 0.5000 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 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 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 1.7321 -0.0000 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 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 1 5 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 6 0 0 0 14 15 1 0 0 0 0 14 20 1 6 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 6 0 0 0 17 23 1 0 0 0 0 18 2 1 1 0 0 0 19 3 1 6 0 0 0 20 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	90670332
ChEMBL	CHEMBL3234209
ZINC

Physicochemical Properties

Molecular Weight:	318.22
ALogP:	0.8799
MLogP:	3.33
XLogP:	4.849
# Rotatable Bonds:	7
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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