NPASS Natural Product

Natural Product: NPC144854

Natural Product ID:	NPC144854
Common Name:	n.a.
IUPAC Name:
Synonyms:	7Alpha-Hydroxyeurycomalactone
Molecular Formula:	C19H26O6
Standard InCHIKey:	CUGAWYNVYRXBFW-ANTZAFMPSA-N
Standard InCHI:	InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,11-16,21-23H,6H2,1-4H3/t8-,9+,11-,12-,13+,14-,15-,16-,18+,19+/m1/s1
Canonical SMILES:	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H](O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11072	Geigeria schinzii	Species	Asteraceae	Eukaryota	UNPD*
NPO11530	Heterosigma akashiwo	Species	Chattonellaceae	Eukaryota	UNPD*
NPO12026	Papaver radicatum	Species	Papaveraceae	Eukaryota	UNPD*
NPO12577	Pinus glauca	Species	Pinaceae	Eukaryota	UNPD*
NPO12890	Ophryosporus charua	Species	Asteraceae	Eukaryota	UNPD*
NPO12988	Blainvillea latifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO13494	Prosopis kuntzei	Species	Fabaceae	Eukaryota	UNPD*
NPO13604	Dermocybe cardinalis	Species	Cortinariaceae	Eukaryota	UNPD*
NPO13692	Leontice kiangnanensis	Species	Berberidaceae	Eukaryota	UNPD*
NPO13798	Cheilanthes marantae	Species	Pteridaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	2
Others	1

Activity Type	# Activity
Cell Line	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	1500	nM	24467387
NPT2	Others	Unspecified		Inhibition	>	50	%	24467387
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	6200	nM	19919052

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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 NPC144854 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	148
0.1-0.2	773
0.2-0.3	2586
0.3-0.4	4663
0.4-0.5	9078
0.5-0.6	5734
0.6-0.7	4315
0.7-0.8	3162
0.8-0.85	315
0.85-0.9	81
0.9-0.95	27
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.8224	Intermediate Similarity	NPC278628
0.8224	Intermediate Similarity	NPC231530
0.8224	Intermediate Similarity	NPC478208
0.8224	Intermediate Similarity	NPC222833
0.823	Intermediate Similarity	NPC106644

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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 NPC144854 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	159
0.1-0.2	1235
0.2-0.3	3474
0.3-0.4	2674
0.4-0.5	998
0.5-0.6	333
0.6-0.7	128
0.7-0.8	136
0.8-0.85	23
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6723	Remote Similarity	NPD6371	Approved
0.6731	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6731	Remote Similarity	NPD4221	Approved
0.6731	Remote Similarity	NPD4223	Phase 3
0.6748	Remote Similarity	NPD7327	Approved

Showing 1 to 5 of 200 entries

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Structure

CID144854 OpenBabel06191715502D 25 28 0 0 1 0 0 0 0 0999 V2000 4.8911 -0.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 1.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -1.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 -0.0471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3996 -0.4335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3996 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 0.8665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2211 0.9737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2208 -0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3760 -0.7808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8985 -0.4335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6490 -1.7334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3761 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -0.8668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8985 0.4332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3996 -3.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 1.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 -1.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -2.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 1.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 2 1 1 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 1 0 0 0 10 16 1 0 0 0 0 10 20 2 0 0 0 0 11 19 1 6 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 6 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 1 0 0 0 14 25 1 6 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 18 1 1 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 3 1 1 0 0 0 19 4 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	46878901
ChEMBL	CHEMBL1081417
ZINC

Physicochemical Properties

Molecular Weight:	350.17
ALogP:	-0.7097
MLogP:	2.89
XLogP:	0.127
# Rotatable Bonds:	7
Polar Surface Area:	104.06
# H-Bond Aceptor:	6
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	25

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