NPASS Natural Product

Natural Product: NPC128795

Natural Product ID:	NPC128795
Common Name:	Caseamembrin O
IUPAC Name:	[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate
Synonyms:	caseamembrin O
Molecular Formula:	C31H44O10
Standard InCHIKey:	MXZZEEMZKQYYNV-PCCLTOHNSA-N
Standard InCHI:	InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10,14,16,18,22,24,26-29,36H,1,4,11-13,15H2,2-3,5-9H3/t18-,22+,24+,26+,27+,28+,29-,30-,31-/m0/s1
Canonical SMILES:	C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@@H](OC(=O)C)[C@H]([C@]23[C@@H]1C[C@H](OC(=O)CC(C)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O
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
NPO24498	Casearia membranacea	Species	Salicaceae	Eukaryota				PMID[16309320]

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Biological Activity

Activity Type	# Activity
ED50	3

Activity Type	# Activity
Cell Line	2
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	=	1.94	ug/ml	26034885
NPT579	Cell Line	DLD-1	Homo sapiens	ED50	=	2.54	ug/ml	26034885
NPT91	Cell Line	KB	Homo sapiens	ED50	=	6.94	ug/ml	PubChem BioAssay data set

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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 NPC128795 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	149
0.1-0.2	692
0.2-0.3	2479
0.3-0.4	4082
0.4-0.5	9387
0.5-0.6	6643
0.6-0.7	4480
0.7-0.8	2563
0.8-0.85	330
0.85-0.9	45
0.9-0.95	21
0.95-1	18

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Similarity Score	Similarity Level	Natural Product ID
0.8173	Intermediate Similarity	NPC240372
0.8174	Intermediate Similarity	NPC107338
0.8174	Intermediate Similarity	NPC48692
0.8174	Intermediate Similarity	NPC109607
0.8182	Intermediate Similarity	NPC191439

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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 NPC128795 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	155
0.1-0.2	1096
0.2-0.3	3413
0.3-0.4	2696
0.4-0.5	1205
0.5-0.6	363
0.6-0.7	187
0.7-0.8	45
0.8-0.85	1
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
0.6083	Remote Similarity	NPD5225	Approved
0.6087	Remote Similarity	NPD4202	Approved
0.6095	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6095	Remote Similarity	NPD6933	Approved
0.6101	Remote Similarity	NPD7799	Discontinued

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Structure

NPC128795 OpenBabel07101719252D 41 43 0 0 1 0 0 0 0 0999 V2000 -6.9345 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9345 2.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9345 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4345 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 0.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9345 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 3.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3364 4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -0.4173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2024 0.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9345 1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9345 -2.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 0.5862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -1.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 5.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -0.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -1.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 4.0827 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 10 2 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 17 2 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 18 26 1 0 0 0 0 18 30 1 6 0 0 0 19 32 2 0 0 0 0 19 37 1 0 0 0 0 20 33 2 0 0 0 0 20 38 1 0 0 0 0 21 34 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 6 0 0 0 23 28 1 0 0 0 0 24 30 1 1 0 0 0 24 31 1 0 0 0 0 25 35 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 6 0 0 0 27 31 1 6 0 0 0 27 36 1 0 0 0 0 28 38 1 6 0 0 0 28 41 1 0 0 0 0 29 31 1 6 0 0 0 29 39 1 0 0 0 0 29 41 1 0 0 0 0 30 9 1 1 0 0 0 31 23 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	6326337
ChEMBL	CHEMBL464951
ZINC

Physicochemical Properties

Molecular Weight:	576.29
ALogP:	1.5487
MLogP:	3.77
XLogP:	5.275
# Rotatable Bonds:	22
Polar Surface Area:	134.66
# H-Bond Aceptor:	10
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	41

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