NPASS Natural Product

Natural Product: NPC56107

Natural Product ID:	NPC56107
Common Name:	Halichonadin E
IUPAC Name:	1-[(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]-3-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]urea
Synonyms:	Halichonadin E
Molecular Formula:	C31H52N2O
Standard InCHIKey:	GWNAWKXPMUQBAV-BJJXRJFNSA-N
Standard InCHI:	InChI=1S/C31H52N2O/c1-18(2)21-13-16-30(7)15-9-10-20(4)25(30)27(21)32-28(34)33-31(8)17-14-23-26(29(23,5)6)24-19(3)11-12-22(24)31/h18-19,21-27H,4,9-17H2,1-3,5-8H3,(H2,32,33,34)/t19-,21+,22-,23-,24-,25-,26-,27+,30-,31-/m1/s1
Canonical SMILES:	CC([C@@H]1CC[C@@]2([C@@H]([C@H]1N=C(N[C@]1(C)CC[C@@H]3[C@H]([C@H]4[C@H]1CC[C@H]4C)C3(C)C)O)C(=C)CCC2)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
NPO32962	halichondria sp.	Species	Halichondriidae	Eukaryota				PMID[18047292]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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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	IC50	=	3	ug/ml	15646539
NPT91	Cell Line	KB	Homo sapiens	IC50	=	2.6	ug/ml	15646539

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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 NPC56107 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	70
0.1-0.2	4099
0.2-0.3	15634
0.3-0.4	9062
0.4-0.5	1804
0.5-0.6	170
0.6-0.7	50
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5603	Remote Similarity	NPC72753
0.5607	Remote Similarity	NPC280710
0.5607	Remote Similarity	NPC243985
0.5614	Remote Similarity	NPC25340
0.5625	Remote Similarity	NPC474583

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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 NPC56107 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	88
0.1-0.2	633
0.2-0.3	5111
0.3-0.4	2905
0.4-0.5	401
0.5-0.6	21
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
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
0.5699	Remote Similarity	NPD5365	Phase 2
0.5755	Remote Similarity	NPD5769	Clinical (unspecified phase)
0.5876	Remote Similarity	NPD3155	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD5771	Approved
0.6078	Remote Similarity	NPD6934	Discontinued

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Structure

NPC56107 OpenBabel07101719162D 34 38 0 0 1 0 0 0 0 0999 V2000 2.3330 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 4.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 3.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 4.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 4.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 3.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 3.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7082 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 3.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 2.3474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7082 4.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 1.6049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5175 2.6521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8438 0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1452 1.9378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7082 3.0665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8644 2.5793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1768 2.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 2.5793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4891 2.5793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0206 3.0665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 3.0665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 1.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 4 20 2 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 19 3 1 6 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 18 1 1 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 1 0 0 0 23 14 1 1 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 27 32 1 0 0 0 0 28 32 2 3 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24853965
ChEMBL	CHEMBL427897
ZINC

Physicochemical Properties

Molecular Weight:	468.41
ALogP:	2.5568
MLogP:	4.54
XLogP:	10.671
# Rotatable Bonds:	12
Polar Surface Area:	44.62
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	34

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