NPASS Natural Product

Natural Product: NPC100454

Natural Product ID:	NPC100454
Common Name:	4-[(13R)-2,13-Dihydroxy-13-[(2R)-5-[(5R)-5-(1-Hydroxyundecyl)Oxolan-2-Yl]Oxolan-2-Yl]Tridecyl]-2-Methyl-2H-Furan-5-One
IUPAC Name:	4-[(13R)-2,13-dihydroxy-13-[(2R)-5-[(5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Synonyms:
Molecular Formula:	C37H66O7
Standard InCHIKey:	MBABCNBNDNGODA-XRLPKKPGSA-N
Standard InCHI:	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30?,31?,32-,33-,34-,35?,36?/m1/s1
Canonical SMILES:	CCCCCCCCCCC([C@H]1CCC(O1)C1CC[C@@H](O1)[C@@H](CCCCCCCCCCC(CC1=CC(OC1=O)C)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	Isolation Part	Collection Location	Collection Time	Reference
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota				TM-MC*
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
GI50	67

Activity Type	# Activity
Cell Line	67

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	1803.02	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	2466.04	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	1766.04	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	1545.25	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	3176.87	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	1527.57	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	2013.72	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	2046.44	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	1698.24	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	2177.71	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 NPC100454 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	115
0.1-0.2	800
0.2-0.3	3379
0.3-0.4	7295
0.4-0.5	10436
0.5-0.6	5712
0.6-0.7	2451
0.7-0.8	530
0.8-0.85	28
0.85-0.9	6
0.9-0.95	47
0.95-1	90

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Similarity Score	Similarity Level	Natural Product ID
0.7753	Intermediate Similarity	NPC475046
0.7753	Intermediate Similarity	NPC11383
0.7753	Intermediate Similarity	NPC310450
0.7766	Intermediate Similarity	NPC327760
0.7778	Intermediate Similarity	NPC41856

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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 NPC100454 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	128
0.1-0.2	1615
0.2-0.3	3739
0.3-0.4	2573
0.4-0.5	793
0.5-0.6	244
0.6-0.7	61
0.7-0.8	8
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	NPD8328	Phase 3
0.5603	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD6411	Approved
0.561	Remote Similarity	NPD6054	Approved
0.561	Remote Similarity	NPD6319	Approved

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Structure

CID100454 OpenBabel06191715442D 44 46 0 0 1 0 0 0 0 0999 V2000 18.6461 5.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8371 5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9235 5.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8190 4.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9054 3.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8009 2.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2814 3.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 4.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8874 2.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 4.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7828 1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 5.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 1.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8693 1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 5.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7648 0.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1266 5.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0912 -0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7821 4.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5034 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3699 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 3 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 3.3317 -0.0119 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.8512 -0.3271 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0221 4.4175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0422 0.2607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8311 3.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0912 1.5697 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7821 2.5207 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -1.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7467 -1.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1085 4.0108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6386 1.6637 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 12.0422 1.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8311 2.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 28 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 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 42 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 6 0 0 0 33 31 1 1 0 0 0 33 43 1 0 0 0 0 34 32 1 1 0 0 0 34 44 1 0 0 0 0 35 36 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 41 2 0 0 0 0 37 42 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6711271
ChEMBL	CHEMBL1996175
ZINC

Physicochemical Properties

Molecular Weight:	622.48
ALogP:	-8.3702
MLogP:	4.76
XLogP:	9.788
# Rotatable Bonds:	30
Polar Surface Area:	105.45
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	44

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