NPASS Natural Product

Natural Product: NPC107077

Natural Product ID:	NPC107077
Common Name:	Hymenamide H
IUPAC Name:
Synonyms:	Hymenamide H
Molecular Formula:	C47H69N9O9
Standard InCHIKey:	HOQHZAISJNVLMZ-OFNUPPCRSA-N
Standard InCHI:	InChI=1S/C47H69N9O9/c1-25(2)21-32-40(58)53-39(28(7)57)47(65)56-20-12-17-37(56)44(62)51-34(22-26(3)4)45(63)54-18-10-15-35(54)42(60)50-33(23-29-24-48-31-14-9-8-13-30(29)31)41(59)52-38(27(5)6)46(64)55-19-11-16-36(55)43(61)49-32/h8-9,13-14,24-28,32-39,48,57H,10-12,15-23H2,1-7H3,(H,49,61)(H,50,60)(H,51,62)(H,52,59)(H,53,58)/t28-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
Canonical SMILES:	CC(C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H]2N(C(=O)[C@@H](N=C([C@H]3N(C(=O)[C@@H](N=C1O)[C@H](O)C)CCC3)O)CC(C)C)CCC2)Cc1c[nH]c2c1cccc2)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	Reference
NPO11480	Haematomma puniceum	Species	Haematommataceae	Eukaryota	UNPD*
NPO11799	Ursinia saxatilis	Species	Asteraceae	Eukaryota	UNPD*
NPO12664	Haplanthus tentaculatus	NA	NA	NA	UNPD*
NPO13365	Helminthosporium euchlaenae	Species	Massarinaceae	Eukaryota	UNPD*
NPO13830	Alcaligenes faecalis	Species	Alcaligenaceae	Bacteria	UNPD*
NPO14751	Peltodoris nobilis	Species	Discodorididae	Eukaryota	UNPD*
NPO15034	Intsia bijuga	Species	Fabaceae	Eukaryota	UNPD*
NPO16589	Clitocybe conglobata	Species	Tricholomataceae	Eukaryota	UNPD*
NPO16723	Gascardia madagascariensis	NA	NA	NA	UNPD*
NPO16836	Polyporus picipes	Species	Polyporaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT137	Cell Line	L1210	Mus musculus	ED50	=	6.3	ug/ml	7673945

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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 NPC107077 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	237
0.1-0.2	1367
0.2-0.3	10910
0.3-0.4	13480
0.4-0.5	1794
0.5-0.6	1662
0.6-0.7	1019
0.7-0.8	366
0.8-0.85	37
0.85-0.9	8
0.9-0.95	6
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7415	Intermediate Similarity	NPC478006
0.7416	Intermediate Similarity	NPC476073
0.7418	Intermediate Similarity	NPC475422
0.7419	Intermediate Similarity	NPC475736
0.7419	Intermediate Similarity	NPC473310

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 NPC107077 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	166
0.1-0.2	491
0.2-0.3	1001
0.3-0.4	1869
0.4-0.5	2558
0.5-0.6	2159
0.6-0.7	790
0.7-0.8	104
0.8-0.85	19
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.68	Remote Similarity	NPD7878	Phase 2
0.6804	Remote Similarity	NPD1392	Approved
0.681	Remote Similarity	NPD8119	Discontinued
0.6812	Remote Similarity	NPD1096	Discontinued
0.6816	Remote Similarity	NPD1325	Approved

Showing 1 to 5 of 200 entries

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Structure

CID107077 OpenBabel06191715452D 65 70 0 0 1 0 0 0 0 0999 V2000 2.1753 -6.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -5.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 4.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 5.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3913 -3.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 -1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 -1.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4404 2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0068 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 -5.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4435 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5763 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8084 3.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -5.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 4.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 -4.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 -0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 3.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2608 1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0280 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -5.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 4.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2608 -2.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -2.3486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0542 0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0130 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5794 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -4.0391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3369 0.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3320 3.0391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2638 3.0391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2638 -4.0391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2588 0.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3369 -1.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2588 -1.9659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4659 -3.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 -4.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 -2.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9706 -0.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 -4.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 1.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 2.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -2.8320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 3.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 -3.5391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -3.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -4.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5872 0.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7386 3.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 -5.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 2.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 4.2893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 -3.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -1.1305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 30 2 0 0 0 0 14 31 2 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 29 2 0 0 0 0 24 48 1 0 0 0 0 28 7 1 6 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 48 1 0 0 0 0 32 21 1 1 0 0 0 32 40 1 0 0 0 0 32 49 1 0 0 0 0 33 23 1 1 0 0 0 33 41 1 0 0 0 0 33 50 1 0 0 0 0 34 22 1 1 0 0 0 34 45 1 0 0 0 0 34 51 1 0 0 0 0 35 15 1 1 0 0 0 35 42 1 0 0 0 0 35 54 1 0 0 0 0 36 16 1 1 0 0 0 36 43 1 0 0 0 0 36 55 1 0 0 0 0 37 17 1 1 0 0 0 37 44 1 0 0 0 0 37 56 1 0 0 0 0 38 27 1 1 0 0 0 38 46 1 0 0 0 0 38 52 1 0 0 0 0 39 28 1 1 0 0 0 39 47 1 0 0 0 0 39 53 1 0 0 0 0 40 53 2 3 0 0 0 40 58 1 0 0 0 0 41 52 2 3 0 0 0 41 59 1 0 0 0 0 42 50 2 3 0 0 0 42 60 1 0 0 0 0 43 49 2 3 0 0 0 43 61 1 0 0 0 0 44 51 2 3 0 0 0 44 62 1 0 0 0 0 45 54 1 0 0 0 0 45 63 2 0 0 0 0 46 55 1 0 0 0 0 46 64 2 0 0 0 0 47 56 1 0 0 0 0 47 65 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10373534
ChEMBL	CHEMBL525937
ZINC

Physicochemical Properties

Molecular Weight:	903.52
ALogP:	-3.8499
MLogP:	4.65
XLogP:	4.305
# Rotatable Bonds:	21
Polar Surface Area:	259.9
# H-Bond Aceptor:	18
# H-Bond Donor:	7
# Rings:	6
# Heavy Atoms:	65

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