NPASS Natural Product

Natural Product: NPC471085

Natural Product ID:	NPC471085
Common Name:	Enanderinanin J
IUPAC Name:
Synonyms:	enanderinanin J
Molecular Formula:	C44H56O14
Standard InCHIKey:	WSLVTMUJVXHIIJ-AANANRQESA-N
Standard InCHI:	InChI=1S/C44H56O14/c1-17(45)52-22-15-20-19-9-14-40(56-31(19)41-24(22)38-12-7-10-36(3,4)26(38)28(47)43(41,50)57-34(38)54-30(20)41)21-16-23(53-18(2)46)25-39-13-8-11-37(5,6)27(39)29(48)44(51)42(25,33(40)49)32(21)55-35(39)58-44/h20-30,32,34-35,47-48,50-51H,7-16H2,1-6H3/t20-,21+,22-,23-,24-,25-,26+,27+,28-,29-,30+,32+,34-,35-,38+,39-,40-,41+,42+,43-,44-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@H]2[C@]3(C(=O)[C@@]45[C@@H]1[C@]16CCCC([C@H]6[C@@H]([C@]5(O)O[C@@H]1O[C@H]24)O)(C)C)CCC1=C(O3)[C@]23[C@H]4[C@H]1C[C@@H]([C@H]2[C@]12[C@@H](O4)O[C@@]3(O)[C@H]([C@@H]2C(CCC1)(C)C)O)OC(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota				PMID[17665952]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	>	10000	nM	17844994
NPT1097	Cell Line	MKN-45	Homo sapiens	IC50	>	10000	nM	20498315
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	10000	nM	18391041

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 NPC471085 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC471085 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

NPC471085 OpenBabel07101718312D 58 70 0 0 1 0 0 0 0 0999 V2000 -7.1050 -2.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 -1.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2261 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2561 0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 -1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4289 -1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 2.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -1.5805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8687 -0.1186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3485 -0.6599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3205 0.1876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9508 -0.1065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6330 -0.4180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3409 -0.6350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3392 0.1696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8983 -0.9255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1205 -0.0929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9508 -0.7300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4344 -0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -0.1349 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4207 -1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -0.4183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6004 0.2046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8137 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 -0.1065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7964 -0.0973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1766 -1.0135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2701 -0.0724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3544 -1.0399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4255 -0.6874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1230 -0.6223 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3609 -1.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6586 3.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 -1.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 0.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -2.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -0.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 -1.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2125 -0.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 1.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 -0.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 0.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -0.4622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0358 -0.8603 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 17 1 0 0 0 0 2 18 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 45 2 0 0 0 0 17 52 1 0 0 0 0 18 46 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 20 15 1 6 0 0 0 20 30 1 0 0 0 0 21 32 1 0 0 0 0 21 40 1 6 0 0 0 22 24 1 0 0 0 0 22 52 1 6 0 0 0 23 25 1 0 0 0 0 23 53 1 6 0 0 0 24 38 1 1 0 0 0 24 41 1 0 0 0 0 25 39 1 1 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 36 1 0 0 0 0 26 38 1 6 0 0 0 27 29 1 0 0 0 0 27 37 1 0 0 0 0 27 39 1 6 0 0 0 28 43 1 1 0 0 0 28 47 1 0 0 0 0 29 44 1 1 0 0 0 29 48 1 0 0 0 0 30 41 1 1 0 0 0 30 54 1 0 0 0 0 31 41 1 0 0 0 0 31 56 1 0 0 0 0 32 42 1 1 0 0 0 32 55 1 0 0 0 0 33 40 1 0 0 0 0 33 42 1 0 0 0 0 33 49 2 0 0 0 0 34 38 1 6 0 0 0 34 54 1 0 0 0 0 34 57 1 0 0 0 0 35 39 1 6 0 0 0 35 55 1 0 0 0 0 35 58 1 0 0 0 0 38 12 1 1 0 0 0 39 13 1 6 0 0 0 40 14 1 6 0 0 0 40 56 1 0 0 0 0 41 43 1 1 0 0 0 42 44 1 1 0 0 0 43 50 1 1 0 0 0 43 57 1 0 0 0 0 44 51 1 1 0 0 0 44 58 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73346849
ChEMBL	CHEMBL2368527
ZINC

Physicochemical Properties

Molecular Weight:	808.37
ALogP:
MLogP:	4.76
XLogP:	3.225
# Rotatable Bonds:	14
Polar Surface Area:
# H-Bond Aceptor:	14
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	58

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General Info & Identifiers & Properties
Structure MOL file
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