NPASS Natural Product

Natural Product: NPC76264

Natural Product ID:	NPC76264
Common Name:	Elaeocarpusin
IUPAC Name:
Synonyms:	Elaeocarpusin
Molecular Formula:	C48H36O31
Standard InCHIKey:	MRCVTOCCIUZECE-KMLGUNRISA-N
Standard InCHI:	InChI=1S/C48H36O31/c49-14-1-10(2-15(50)25(14)56)37(62)78-41-34-33-31(20(73-41)8-71-38(63)11-3-16(51)26(57)29(60)22(11)23-12(39(64)74-33)4-17(52)27(58)30(23)61)76-42(66)44-6-21(55)46(68,9-45(44)43(67)77-36-19(54)7-72-48(36,45)70)47(69)35(44)24-13(40(65)75-34)5-18(53)28(59)32(24)79-47/h1-5,19-20,31,33-36,41,49-54,56-61,68-70H,6-9H2/t19?,20-,31-,33+,34-,35?,36+,41+,44+,45-,46+,47?,48+/m1/s1
Canonical SMILES:	O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1C1[C@]6(C(=O)O[C@H]24)CC(=O)[C@](C1(O5)O)(C[C@]16C(=O)O[C@@H]2[C@]1(O)OCC2O)O)O)cc(O)c(c3O)O)O)O
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
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota				HerDing*
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
ED50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT672	Cell Line	TE-671	Homo sapiens	ED50	>	10	ug/ml	1431932
NPT180	Cell Line	HCT-8	Homo sapiens	ED50	>	10	ug/ml	1431932
NPT81	Cell Line	A549	Homo sapiens	ED50	>	10	ug/ml	1431932
NPT91	Cell Line	KB	Homo sapiens	ED50	>	10	ug/ml	1431932
NPT2	Others	Unspecified		ED50	=	2.62	ug/ml	1431932

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 NPC76264 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 NPC76264 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

CID76264 OpenBabel06191715412D 79 90 0 0 1 0 0 0 0 0999 V2000 -5.7996 -0.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 3.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 2.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 3.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6439 -0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 3.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 2.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6094 -1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1077 0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0681 3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 -0.2884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0627 3.2713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0806 2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 2.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 2.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2635 -0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1378 2.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8332 2.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 2.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 3.0486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3398 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9967 2.5053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2274 1.7447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3392 1.5990 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2700 0.5662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8341 0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 3.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 2.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 2.2256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8820 2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 1.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 2.4185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3390 1.5991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0802 1.5983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3704 1.1888 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4293 0.7445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7652 -2.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7617 0.7871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7257 3.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 0.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 -2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -0.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 2.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 -0.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9457 2.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 1.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 -1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 0.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0128 3.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 4.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -0.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 3.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 2.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 1.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 1.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7591 3.5971 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 -3.6396 2.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 2.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 3.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6993 1.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 1.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 0.3693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 15 2 0 0 0 0 3 11 2 0 0 0 0 3 16 1 0 0 0 0 4 12 2 0 0 0 0 4 17 1 0 0 0 0 5 13 2 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 6 44 1 0 0 0 0 7 19 1 0 0 0 0 7 72 1 0 0 0 0 8 71 1 0 0 0 0 9 45 1 0 0 0 0 10 37 1 0 0 0 0 11 22 1 0 0 0 0 11 38 1 0 0 0 0 12 23 1 0 0 0 0 12 39 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 0 0 0 0 14 25 2 0 0 0 0 14 49 1 0 0 0 0 15 25 1 0 0 0 0 15 50 1 0 0 0 0 16 26 2 0 0 0 0 16 51 1 0 0 0 0 17 27 2 0 0 0 0 17 52 1 0 0 0 0 18 28 2 0 0 0 0 18 53 1 0 0 0 0 19 36 1 0 0 0 0 19 54 1 0 0 0 0 20 8 1 6 0 0 0 20 31 1 0 0 0 0 20 73 1 0 0 0 0 21 46 1 0 0 0 0 21 55 2 0 0 0 0 22 23 1 0 0 0 0 22 29 2 0 0 0 0 23 30 2 0 0 0 0 24 32 2 0 0 0 0 24 35 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 76 1 1 0 0 0 32 79 1 0 0 0 0 33 34 1 0 0 0 0 33 74 1 1 0 0 0 34 41 1 0 0 0 0 34 75 1 1 0 0 0 35 47 1 0 0 0 0 36 48 1 6 0 0 0 36 77 1 0 0 0 0 37 62 2 0 0 0 0 37 78 1 0 0 0 0 38 63 2 0 0 0 0 38 71 1 0 0 0 0 39 64 2 0 0 0 0 39 74 1 0 0 0 0 40 65 2 0 0 0 0 40 75 1 0 0 0 0 41 73 1 0 0 0 0 41 78 1 6 0 0 0 42 44 1 0 0 0 0 42 66 2 0 0 0 0 42 76 1 0 0 0 0 43 45 1 0 0 0 0 43 67 2 0 0 0 0 43 77 1 0 0 0 0 44 35 1 6 0 0 0 45 44 1 6 0 0 0 46 9 1 1 0 0 0 46 47 1 0 0 0 0 46 68 1 0 0 0 0 47 69 1 0 0 0 0 47 79 1 0 0 0 0 48 45 1 1 0 0 0 48 70 1 0 0 0 0 48 72 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44576136
ChEMBL	CHEMBL451935
ZINC

Physicochemical Properties

Molecular Weight:	1108.12
ALogP:
MLogP:	3.33
XLogP:	-4.612
# Rotatable Bonds:	18
Polar Surface Area:
# H-Bond Aceptor:	19
# H-Bond Donor:	15
# Rings:	0
# Heavy Atoms:	79

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
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