NPASS Natural Product

Natural Product: NPC249425

Natural Product ID:	NPC249425
Common Name:	O-Acetyl-18-Hydroxyferruginol
IUPAC Name:	[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
Synonyms:
Molecular Formula:	C22H32O3
Standard InCHIKey:	BNZJGBGPSWQEAU-FDFHNCONSA-N
Standard InCHI:	InChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)18(16)12-19(17)25-15(3)24/h11-12,14,20,23H,6-10,13H2,1-5H3/t20-,21-,22+/m0/s1
Canonical SMILES:	OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)OC(=O)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
NPO28466	Torreya nucifera	Species	Taxaceae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	78.6	%	20934345
NPT2	Others	Unspecified		IC50	=	128900	nM	20934345

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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 NPC249425 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	205
0.1-0.2	1094
0.2-0.3	1986
0.3-0.4	4643
0.4-0.5	7749
0.5-0.6	4007
0.6-0.7	8497
0.7-0.8	2573
0.8-0.85	121
0.85-0.9	14
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7852	Intermediate Similarity	NPC293801
0.7852	Intermediate Similarity	NPC170749
0.7852	Intermediate Similarity	NPC105031
0.7852	Intermediate Similarity	NPC137750
0.7852	Intermediate Similarity	NPC81641

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 NPC249425 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	210
0.1-0.2	951
0.2-0.3	1329
0.3-0.4	2361
0.4-0.5	2165
0.5-0.6	1192
0.6-0.7	729
0.7-0.8	205
0.8-0.85	15
0.85-0.9	3
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7037	Intermediate Similarity	NPD3051	Approved
0.7044	Intermediate Similarity	NPD7768	Phase 2
0.7044	Intermediate Similarity	NPD4581	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6800	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD4622	Approved

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Structure

CID249425 OpenBabel06191716052D 25 27 0 0 1 0 0 0 0 0999 V2000 4.3301 1.5000 0.0000 C 0 0 0 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 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 -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 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 -0.0000 -1.0000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.8660 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 -1.0000 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 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 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 -0.8660 0.5000 0.0000 C 0 0 1 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 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2321 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 6 0 0 0 20 22 1 0 0 0 0 21 4 1 6 0 0 0 22 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	52945977
ChEMBL	CHEMBL1277754
ZINC

Physicochemical Properties

Molecular Weight:	344.24
ALogP:	0.6113
MLogP:	3.55
XLogP:	6.764
# Rotatable Bonds:	10
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	25

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