NPASS Natural Product

Natural Product: NPC84672

Natural Product ID:	NPC84672
Common Name:	(-)-(5R,10S)-12-Hydroxy-7-Oxo-20-Norabieta-8,11,13-Triene
IUPAC Name:	(4aS,10aR)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,4a,10,10a-hexahydrophenanthren-9-one
Synonyms:
Molecular Formula:	C19H26O2
Standard InCHIKey:	CCEWUJMXSVJXEO-MLGOLLRUSA-N
Standard InCHI:	InChI=1S/C19H26O2/c1-11(2)13-8-15-14(9-17(13)20)12-6-5-7-19(3,4)16(12)10-18(15)21/h8-9,11-12,16,20H,5-7,10H2,1-4H3/t12-,16-/m1/s1
Canonical SMILES:	O=C1C[C@@H]2[C@@H](c3c1cc(C(C)C)c(c3)O)CCCC2(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
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stem bark	Lu Mountain, Jiangxi Province, China	2004-AUG	PMID[20961093]
NPO30984	Fraxinus sieboldiana	Species	Oleaceae	Eukaryota	Stems			PMID[20961093]

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Biological Activity

Activity Type	# Activity
IC50	5
Others	1

Activity Type	# Activity
Cell Line	5
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	20961093
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	10000	nM	20961093
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	>	10000	nM	20961093
NPT2	Others	Unspecified		Inhibition	=	56.1	%	20961093
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	>	10000	nM	20961093
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	20961093

Showing 1 to 6 of 6 entries

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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 NPC84672 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	230
0.1-0.2	1208
0.2-0.3	1891
0.3-0.4	4824
0.4-0.5	7647
0.5-0.6	5331
0.6-0.7	6475
0.7-0.8	2835
0.8-0.85	322
0.85-0.9	96
0.9-0.95	17
0.95-1	13

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Similarity Score	Similarity Level	Natural Product ID
0.8345	Intermediate Similarity	NPC201297
0.8346	Intermediate Similarity	NPC216216
0.8346	Intermediate Similarity	NPC472981
0.8346	Intermediate Similarity	NPC85342
0.8346	Intermediate Similarity	NPC205992

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 NPC84672 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	274
0.1-0.2	997
0.2-0.3	1140
0.3-0.4	2397
0.4-0.5	2343
0.5-0.6	1342
0.6-0.7	548
0.7-0.8	103
0.8-0.85	13
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6719	Remote Similarity	NPD846	Approved
0.6719	Remote Similarity	NPD940	Approved
0.6719	Remote Similarity	NPD1932	Approved
0.673	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.673	Remote Similarity	NPD2801	Approved

Showing 1 to 5 of 200 entries

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Structure

CID84672 OpenBabel06191715422D 21 23 0 0 1 0 0 0 0 0999 V2000 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 0.5000 -0.8660 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -2.5981 1.5000 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 -2.5981 3.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 19 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 6 1 1 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 10 1 6 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50900598
ChEMBL	CHEMBL1651072
ZINC

Physicochemical Properties

Molecular Weight:	286.19
ALogP:	0.7592
MLogP:	3.33
XLogP:	5.688
# Rotatable Bonds:	6
Polar Surface Area:	37.3
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	21

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