NPASS Natural Product

Natural Product: NPC110710

Natural Product ID:	NPC110710
Common Name:	(2S)-2-Methyl-4-[(2R,8R,13R)-2,8,13-Trihydroxy-13-[(2R,5R)-5-[(1R)-1-Hydroxytridecyl]Oxolan-2-Yl]Tridecyl]-2H-Furan-5-One
IUPAC Name:	(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
Synonyms:
Molecular Formula:	C35H64O7
Standard InCHIKey:	XNODZYPOIPVPRF-CGWDHHCXSA-N
Standard InCHI:	InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1
Canonical SMILES:	CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)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
NPO1093	Plumeria obtusa	Species	Apocynaceae	Eukaryota	UNPD*
NPO11725	Cetonia aurata	Species	Scarabaeidae	Eukaryota	UNPD*
NPO1536	Lindera triloba	Species	Lauraceae	Eukaryota	UNPD*
NPO1693	Gnomonia fragariae	Species	Sydowiellaceae	Eukaryota	UNPD*
NPO1878	Kunzea baxteri	Species	Myrtaceae	Eukaryota	UNPD*
NPO2182	Athyrium filix-femina	Species	Athyriaceae	Eukaryota	UNPD*
NPO2253	Illicium jiadifengpi	Species	Schisandraceae	Eukaryota	UNPD*
NPO2558	Ceratodictyon spongiosum	Species	Lomentariaceae	Eukaryota	UNPD*
NPO274	Dendrobates viridis	Species	Dendrobatidae	Eukaryota	UNPD*
NPO2956	Echinometra oblonga	Species	Echinometridae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
GI50	73

Activity Type	# Activity
Cell Line	73

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	213.3	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	363.08	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	102.8	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	2103.78	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	4027.17	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	866.96	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	2393.32	nM	PubChem BioAssay data set
NPT168	Cell Line	P388	Mus musculus	GI50	36.64	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	2798.98	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	1531.09	nM	PubChem BioAssay data set

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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 NPC110710 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	107
0.1-0.2	787
0.2-0.3	3209
0.3-0.4	7163
0.4-0.5	10448
0.5-0.6	5653
0.6-0.7	2712
0.7-0.8	627
0.8-0.85	40
0.85-0.9	1
0.9-0.95	49
0.95-1	93

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Similarity Score	Similarity Level	Natural Product ID
0.7889	Intermediate Similarity	NPC177629
0.7889	Intermediate Similarity	NPC58219
0.7889	Intermediate Similarity	NPC473715
0.7912	Intermediate Similarity	NPC474232
0.7931	Intermediate Similarity	NPC475947

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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 NPC110710 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	114
0.1-0.2	1542
0.2-0.3	3691
0.3-0.4	2612
0.4-0.5	835
0.5-0.6	280
0.6-0.7	78
0.7-0.8	9
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
0.56	Remote Similarity	NPD8293	Discontinued
0.56	Remote Similarity	NPD7078	Approved
0.5603	Remote Similarity	NPD6649	Approved
0.5603	Remote Similarity	NPD6650	Approved
0.5603	Remote Similarity	NPD8130	Phase 1

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Structure

CID110710 OpenBabel06191715462D 42 43 0 0 1 0 0 0 0 0999 V2000 7.9418 13.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8554 12.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9599 11.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8735 11.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9780 10.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8915 9.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9961 8.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9096 8.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0141 7.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9277 7.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0322 6.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7024 5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2024 4.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 4.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7024 5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9458 5.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2024 4.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2413 3.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2902 2.8717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.9487 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 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 4.5468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7024 1.9487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0503 4.7685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7024 3.6808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2413 4.1808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7024 3.6808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7024 3.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9638 4.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2024 2.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7213 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 12.2902 4.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 2 1 6 0 0 0 27 41 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 6 0 0 0 30 37 1 1 0 0 0 31 38 1 1 0 0 0 32 39 1 6 0 0 0 33 31 1 1 0 0 0 33 42 1 0 0 0 0 34 32 1 6 0 0 0 34 42 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	354398
ChEMBL	CHEMBL67945
ZINC

Physicochemical Properties

Molecular Weight:	596.47
ALogP:	-8.338
MLogP:	4.54
XLogP:	8.451
# Rotatable Bonds:	32
Polar Surface Area:	116.45
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	42

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