NPASS Natural Product

Natural Product: NPC70155

Natural Product ID:	NPC70155
Common Name:	Penochalasin A
IUPAC Name:
Synonyms:
Molecular Formula:	C33H35N3O4
Standard InCHIKey:	VOLUCNCCBUTEQO-KOHYOEEMSA-N
Standard InCHI:	InChI=1S/C33H35N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,30,34-35H,8,15H2,1-4H3,(H,36,39)/b10-7+,18-14+/t17-,19-,22-,25-,27-,30-,32+,33+/m0/s1
Canonical SMILES:	C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)c2[nH]c(C(=O)C(=O)/C(=C/1)/C)cc2)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
NPO32736	chaetomium globosum ifb-e019	Species	Chaetomiaceae	Eukaryota				PMID[16499339]

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Biological Activity

Activity Type	# Activity
IC50	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
NPT91	Cell Line	KB	Homo sapiens	IC50	=	48000	nM	18077363

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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 NPC70155 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	299
0.1-0.2	1333
0.2-0.3	4649
0.3-0.4	15052
0.4-0.5	6474
0.5-0.6	1436
0.6-0.7	1248
0.7-0.8	374
0.8-0.85	20
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7252	Intermediate Similarity	NPC81654
0.7252	Intermediate Similarity	NPC79129
0.7252	Intermediate Similarity	NPC249150
0.7252	Intermediate Similarity	NPC195461
0.7252	Intermediate Similarity	NPC49196

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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 NPC70155 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	198
0.1-0.2	562
0.2-0.3	798
0.3-0.4	1994
0.4-0.5	2907
0.5-0.6	1991
0.6-0.7	615
0.7-0.8	96
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
0.6704	Remote Similarity	NPD8465	Approved
0.6704	Remote Similarity	NPD8429	Approved
0.6704	Remote Similarity	NPD8427	Approved
0.6704	Remote Similarity	NPD8428	Approved
0.6704	Remote Similarity	NPD8467	Approved

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Structure

NPC70155 OpenBabel07101719512D 40 46 0 0 1 0 0 0 0 0999 V2000 3.6606 -4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 -6.6822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -5.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -6.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 -2.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -3.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -4.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -1.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7806 -5.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -4.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 -3.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 -5.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 -3.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -4.1749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6259 -5.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1225 -3.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -4.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7806 -4.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -5.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -2.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4005 -3.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6654 -6.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -5.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0739 -3.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5237 -4.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -4.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -3.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -7.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -6.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -4.2213 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 2 18 1 0 0 0 0 3 19 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 17 1 0 0 0 0 9 21 2 0 0 0 0 10 22 1 0 0 0 0 11 23 2 0 0 0 0 12 13 1 0 0 0 0 12 24 2 0 0 0 0 13 26 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 1 1 6 0 0 0 18 28 1 0 0 0 0 19 27 1 0 0 0 0 19 32 1 6 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 30 1 0 0 0 0 22 33 1 6 0 0 0 23 34 1 0 0 0 0 24 29 1 0 0 0 0 24 35 1 0 0 0 0 25 15 1 1 0 0 0 25 27 1 0 0 0 0 25 36 1 0 0 0 0 26 35 1 0 0 0 0 27 33 1 6 0 0 0 28 29 1 0 0 0 0 28 37 2 0 0 0 0 29 38 2 0 0 0 0 30 32 1 1 0 0 0 30 40 1 0 0 0 0 31 33 1 0 0 0 0 31 36 2 0 0 0 0 31 39 1 0 0 0 0 32 4 1 6 0 0 0 32 40 1 0 0 0 0 33 26 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575229
ChEMBL	CHEMBL505879
ZINC

Physicochemical Properties

Molecular Weight:	537.26
ALogP:	-0.3272
MLogP:	4.32
XLogP:	5.499
# Rotatable Bonds:	7
Polar Surface Area:	110.84
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	40

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