NPASS Natural Product

Natural Product: NPC40138

Natural Product ID:	NPC40138
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C34H36O10
Standard InCHIKey:	PDCNPZNDXUXVKI-URAILZDISA-N
Standard InCHI:	InChI=1S/C34H36O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-14,18-19,22-23,25-27,29,35,38-39H,1,15-16H2,2-4H3/t18-,19+,22+,23-,25+,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1
Canonical SMILES:	OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H](C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1
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	Reference
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	Flower buds	PMID[23558238]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota		TM-MC*
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota		TCMID*

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Biological Activity

Activity Type	# Activity
IC50	10

Activity Type	# Activity
Cell Line	9
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	=	24640	nM	23558238
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	26020	nM	23558238
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	20310	nM	23558238
NPT2	Others	Unspecified		IC50	=	9310	nM	23558238
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	24870	nM	23558238
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	14350	nM	23558238
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	12350	nM	23558238
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	24050	nM	23558238
NPT81	Cell Line	A549	Homo sapiens	IC50	=	12460	nM	23558238
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	370	nM	23558238

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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 NPC40138 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	270
0.1-0.2	969
0.2-0.3	1945
0.3-0.4	3460
0.4-0.5	6605
0.5-0.6	7934
0.6-0.7	7743
0.7-0.8	1641
0.8-0.85	217
0.85-0.9	74
0.9-0.95	22
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.8282	Intermediate Similarity	NPC219419
0.8282	Intermediate Similarity	NPC134685
0.8282	Intermediate Similarity	NPC11588
0.8282	Intermediate Similarity	NPC229545
0.8284	Intermediate Similarity	NPC161151

Showing 1 to 5 of 200 entries

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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 NPC40138 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	269
0.1-0.2	772
0.2-0.3	1564
0.3-0.4	2890
0.4-0.5	2348
0.5-0.6	962
0.6-0.7	294
0.7-0.8	59
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6322	Remote Similarity	NPD7033	Discontinued
0.633	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.633	Remote Similarity	NPD8059	Phase 3
0.6337	Remote Similarity	NPD230	Phase 1
0.6358	Remote Similarity	NPD7097	Phase 1

Showing 1 to 5 of 200 entries

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Structure

CID40138 OpenBabel06191715372D 44 51 0 0 1 0 0 0 0 0999 V2000 2.7661 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 4.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4728 0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 -2.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 -2.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -0.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 -1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 2.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 3.5533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3386 0.5664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9198 0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 1.7588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4956 -0.1607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0097 3.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6535 0.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3386 -1.3430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1433 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 2.2739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1519 1.2086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4484 2.5188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8887 -0.7766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5501 0.5664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.7766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2782 2.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 -0.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 2.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7673 1.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 0.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 -1.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 -0.1211 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 2 0 0 0 0 2 17 1 0 0 0 0 4 19 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 35 1 0 0 0 0 18 3 1 6 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 33 1 6 0 0 0 20 28 1 0 0 0 0 22 31 1 6 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 1 0 0 0 24 31 1 0 0 0 0 24 36 2 0 0 0 0 25 32 1 1 0 0 0 25 40 1 0 0 0 0 26 30 1 1 0 0 0 26 41 1 0 0 0 0 27 32 1 6 0 0 0 27 42 1 0 0 0 0 28 37 2 0 0 0 0 28 40 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 29 38 1 0 0 0 0 30 16 1 6 0 0 0 30 41 1 0 0 0 0 31 39 1 6 0 0 0 32 17 1 6 0 0 0 32 43 1 0 0 0 0 33 44 1 6 0 0 0 34 21 1 6 0 0 0 34 42 1 0 0 0 0 34 43 1 0 0 0 0 34 44 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73350391
ChEMBL	CHEMBL2376820
ZINC

Physicochemical Properties

Molecular Weight:	604.23
ALogP:	-1.8601
MLogP:	4.1
XLogP:	4.843
# Rotatable Bonds:	12
Polar Surface Area:	144.28
# H-Bond Aceptor:	10
# H-Bond Donor:	3
# Rings:	8
# Heavy Atoms:	44

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