NPASS Natural Product

Natural Product: NPC124544

Natural Product ID:	NPC124544
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C32H50O4
Standard InCHIKey:	ZACJGBOXIXVNST-WYANDTGISA-N
Standard InCHI:	InChI=1S/C32H50O4/c1-18(2)19(3)9-10-20(4)21-13-14-28(5)22-11-12-23-30(7,27(34)35-8)24(33)15-25-32(23)17-31(22,32)26(36-25)16-29(21,28)6/h18,20-26,33H,3,9-17H2,1-2,4-8H3/t20-,21-,22+,23+,24+,25+,26-,28+,29-,30+,31+,32-/m1/s1
Canonical SMILES:	COC(=O)[C@]1(C)[C@@H](O)C[C@H]2[C@]34[C@H]1CC[C@@H]1[C@@]4(C3)[C@H](O2)C[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(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	Isolation Part	Collection Location	Collection Time	Reference
NPO30384	Combretum quadrangulare	Species	Combretaceae	Eukaryota				PMID[9934464]

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Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	5.42	nM	Open TG-GATES in vivo data: Biochemistry

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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 NPC124544 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	155
0.1-0.2	1080
0.2-0.3	3604
0.3-0.4	6753
0.4-0.5	8959
0.5-0.6	3739
0.6-0.7	4361
0.7-0.8	1996
0.8-0.85	168
0.85-0.9	63
0.9-0.95	8
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.81	Intermediate Similarity	NPC277399
0.81	Intermediate Similarity	NPC289539
0.81	Intermediate Similarity	NPC303863
0.81	Intermediate Similarity	NPC91772
0.81	Intermediate Similarity	NPC292374

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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 NPC124544 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	154
0.1-0.2	1827
0.2-0.3	3887
0.3-0.4	2148
0.4-0.5	640
0.5-0.6	239
0.6-0.7	189
0.7-0.8	74
0.8-0.85	3
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
0.6354	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD7750	Discontinued
0.6355	Remote Similarity	NPD3573	Approved
0.6356	Remote Similarity	NPD5168	Approved
0.6373	Remote Similarity	NPD7645	Phase 2

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Structure

NPC124544 OpenBabel07101718292D 36 41 0 0 1 0 0 0 0 0999 V2000 6.5055 4.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 5.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 3.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 0.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1576 1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -2.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -2.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 4.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3395 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6035 3.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 2.7185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7665 1.7525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6885 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3824 -0.6155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7245 0.6523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6416 1.4410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4619 -1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 0.5969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0685 1.3769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7777 -1.1280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8442 0.4874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2730 -1.0120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -2.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 1.5429 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 3 19 2 0 0 0 0 5 28 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 28 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 20 4 1 6 0 0 0 20 21 1 0 0 0 0 21 29 1 1 0 0 0 22 28 1 6 0 0 0 22 31 1 0 0 0 0 23 30 1 1 0 0 0 23 32 1 0 0 0 0 24 30 1 1 0 0 0 24 33 1 0 0 0 0 25 32 1 6 0 0 0 25 36 1 0 0 0 0 26 31 1 6 0 0 0 26 36 1 0 0 0 0 27 30 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 1 0 0 0 29 6 1 1 0 0 0 30 7 1 1 0 0 0 31 32 1 6 0 0 0 32 17 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10505502
ChEMBL	CHEMBL334052
ZINC

Physicochemical Properties

Molecular Weight:	498.37
ALogP:	1.6225
MLogP:	4.54
XLogP:	9.157
# Rotatable Bonds:	15
Polar Surface Area:	55.76
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	36

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