NPASS Natural Product

Natural Product: NPC471107

Natural Product ID:	NPC471107
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H36O12
Standard InCHIKey:	YTJZKJLJHWCAEU-RWHORTGKSA-N
Standard InCHI:	InChI=1S/C30H36O12/c1-15-13-21(38-17(3)32)24(41-27(36)20-11-9-8-10-12-20)29(14-37-16(2)31)26(40-19(5)34)23(35)22-25(39-18(4)33)30(15,29)42-28(22,6)7/h8-12,15,21-22,24-26H,13-14H2,1-7H3/t15-,21+,22?,24+,25-,26-,29+,30-/m1/s1
Canonical SMILES:	CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)C[C@H]([C@@]32OC(C(C(=O)[C@H]1OC(=O)C)[C@H]3OC(=O)C)(C)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
NPO33107	zinowiewia costaricensis	Species	Celastraceae	Eukaryota				PMID[15974580]

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Biological Activity

Activity Type	# Activity
Ki	3

Activity Type	# Activity
Cell Line	1
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ki	=	5740	nM	4851320
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Ki	=	5754.4	nM	15566301
NPT886	Cell Line	NIH3T3	Mus musculus	Ki	=	5740	nM	20192239

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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 NPC471107 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	256
0.1-0.2	1004
0.2-0.3	1698
0.3-0.4	3287
0.4-0.5	6266
0.5-0.6	7872
0.6-0.7	8084
0.7-0.8	2024
0.8-0.85	184
0.85-0.9	142
0.9-0.95	68
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8552	High Similarity	NPC475135
0.8571	High Similarity	NPC43304
0.8571	High Similarity	NPC477188
0.8571	High Similarity	NPC472394
0.8571	High Similarity	NPC469513

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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 NPC471107 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	262
0.1-0.2	807
0.2-0.3	1382
0.3-0.4	2712
0.4-0.5	2312
0.5-0.6	1213
0.6-0.7	417
0.7-0.8	51
0.8-0.85	5
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
0.6522	Remote Similarity	NPD6099	Approved
0.6522	Remote Similarity	NPD6100	Approved
0.6522	Remote Similarity	NPD5405	Approved
0.6524	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD7163	Clinical (unspecified phase)

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Structure

NPC471107 OpenBabel07101718192D 42 45 0 0 1 0 0 0 0 0999 V2000 1.5822 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 2.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 3.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 -2.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 -2.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 -1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 -0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 1.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 0.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 1.2490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1412 1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 2.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 -0.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 1.2312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2502 -0.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5652 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 0.5435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5453 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0900 -0.4729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0724 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 0.2086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7726 0.5614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5684 0.8343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 3.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0716 -0.0488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 -1.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 -1.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 1.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 1.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 1.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 0.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8183 -0.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.0537 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 28 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 29 1 0 0 0 0 14 37 1 0 0 0 0 15 30 1 1 0 0 0 16 31 2 0 0 0 0 16 37 1 0 0 0 0 17 32 2 0 0 0 0 17 38 1 0 0 0 0 18 33 2 0 0 0 0 18 39 1 0 0 0 0 19 34 2 0 0 0 0 19 40 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 1 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 35 2 0 0 0 0 24 29 1 1 0 0 0 24 41 1 0 0 0 0 25 30 1 6 0 0 0 25 39 1 0 0 0 0 26 29 1 1 0 0 0 26 40 1 0 0 0 0 27 36 2 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 30 1 6 0 0 0 30 42 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL2373546
ZINC

Physicochemical Properties

Molecular Weight:	588.22
ALogP:	-0.9468
MLogP:	3.44
XLogP:	3.977
# Rotatable Bonds:	19
Polar Surface Area:	157.8
# H-Bond Aceptor:	12
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	42

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