NPASS Natural Product

Natural Product: NPC230064

Natural Product ID:	NPC230064
Common Name:	24-Methyl-12,24,25-Trioxoscalar-16-En-22-Oic Acid
IUPAC Name:	(4aR,4bS,6aS,7S,10aS,10bS,12aS)-8-acetyl-7-formyl-1,1,6a,10b-tetramethyl-6-oxo-3,4,4b,5,7,10,10a,11,12,12a-decahydro-2H-chrysene-4a-carboxylic acid
Synonyms:
Molecular Formula:	C26H36O5
Standard InCHIKey:	AEDXHIJSHUQOIU-ZGBZVGAJSA-N
Standard InCHI:	InChI=1S/C26H36O5/c1-15(28)16-7-8-19-24(4)12-9-18-23(2,3)10-6-11-26(18,22(30)31)20(24)13-21(29)25(19,5)17(16)14-27/h7,14,17-20H,6,8-13H2,1-5H3,(H,30,31)/t17-,18-,19-,20-,24-,25+,26+/m0/s1
Canonical SMILES:	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@@]1(CCCC2(C)C)C(=O)O)C(=O)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
NPO33170	lendenfeldia chondrodes	Species	Thorectidae	Eukaryota		Palau		PMID[9917306]
NPO33257	lendenfeldia sp.	Species	Thorectidae	Eukaryota		Indonesia		PMID[17958396]

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Biological Activity

Activity Type	# Activity
GI50	58
IC50	7
Others	117

Activity Type	# Activity
Cell Line	174
Organism	3
Others	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	=	2041.74	nM	10.6019/CHEMBL1201861
NPT111	Cell Line	K562	Homo sapiens	TGI	=	5011.87	nM	10.6019/CHEMBL1201861
NPT111	Cell Line	K562	Homo sapiens	LC50	=	20892.96	nM	10.6019/CHEMBL1201861
NPT112	Cell Line	MOLT-4	Homo sapiens	TGI	=	912.01	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	LC50	=	4466.84	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	=	257.04	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	LC50	=	6309.57	nM	10.6019/CHEMBL1201861
NPT116	Cell Line	HL-60	Homo sapiens	TGI	=	1380.38	nM	10.6019/CHEMBL1201861
NPT116	Cell Line	HL-60	Homo sapiens	GI50	=	281.84	nM	Open TG-GATES in vivo data: Biochemistry
NPT139	Cell Line	HT-29	Homo sapiens	TGI	=	1621.81	nM	PubChem BioAssay data set

Showing 1 to 10 of 181 entries

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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 NPC230064 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	133
0.1-0.2	750
0.2-0.3	3206
0.3-0.4	8536
0.4-0.5	7946
0.5-0.6	4868
0.6-0.7	3801
0.7-0.8	1464
0.8-0.85	159
0.85-0.9	23
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7979	Intermediate Similarity	NPC290614
0.7979	Intermediate Similarity	NPC111110
0.7979	Intermediate Similarity	NPC120968
0.7979	Intermediate Similarity	NPC210037
0.7979	Intermediate Similarity	NPC126369

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 NPC230064 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	144
0.1-0.2	1270
0.2-0.3	3654
0.3-0.4	2698
0.4-0.5	878
0.5-0.6	237
0.6-0.7	161
0.7-0.8	114
0.8-0.85	5
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
0.6452	Remote Similarity	NPD4687	Approved
0.6452	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD6909	Approved
0.6471	Remote Similarity	NPD6908	Approved
0.6471	Remote Similarity	NPD6291	Clinical (unspecified phase)

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Structure

NPC230064 OpenBabel07101718312D 31 34 0 0 1 0 0 0 0 0999 V2000 -2.5238 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5238 -2.4286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6826 -0.9714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8413 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 -2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -1.4571 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 2.5238 -1.4571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6826 1.9429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 1.4571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 0.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 23 1 0 0 0 0 11 26 1 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 27 2 0 0 0 0 15 16 1 0 0 0 0 15 28 2 0 0 0 0 16 17 1 0 0 0 0 17 25 1 6 0 0 0 18 23 1 0 0 0 0 18 26 1 6 0 0 0 19 24 1 6 0 0 0 19 25 1 0 0 0 0 20 24 1 6 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 29 2 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 24 4 1 6 0 0 0 25 5 1 6 0 0 0 26 22 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21637535
ChEMBL	CHEMBL251244
ZINC

Physicochemical Properties

Molecular Weight:	428.26
ALogP:	0.1257
MLogP:	3.77
XLogP:	4.531
# Rotatable Bonds:	9
Polar Surface Area:	88.51
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	31

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