NPASS Natural Product

Natural Product: NPC192046

Natural Product ID:	NPC192046
Common Name:	Certonardosterol M
IUPAC Name:	(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R,6S)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
Synonyms:
Molecular Formula:	C28H50O6
Standard InCHIKey:	QLEHTNPUVWZOQF-ZNCSQDSCSA-N
Standard InCHI:	InChI=1S/C28H50O6/c1-15(17(3)14-29)6-7-16(2)18-12-20(31)25-26(18,4)11-9-22-27(5)10-8-19(30)24(33)23(27)21(32)13-28(22,25)34/h15-25,29-34H,6-14H2,1-5H3/t15-,16-,17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1
Canonical SMILES:	OC[C@H]([C@@H](CC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)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
NPO7293	Certonardoa semiregularis	Species	Ophidiasteridae	Eukaryota				PMID[12662097]

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Biological Activity

Activity Type	# Activity
ED50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT146	Cell Line	SK-OV-3	Homo sapiens	ED50	>	30	ug/ml	19715320
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	>	30	ug/ml	18557621
NPT148	Cell Line	HCT-15	Homo sapiens	ED50	>	30	ug/ml	19715320
NPT574	Cell Line	XF498	Homo sapiens	ED50	>	30	ug/ml	19715320
NPT81	Cell Line	A549	Homo sapiens	ED50	=	30	ug/ml	10.1039/C4MD00303A

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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 NPC192046 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	236
0.1-0.2	2471
0.2-0.3	6854
0.3-0.4	11324
0.4-0.5	3674
0.5-0.6	3587
0.6-0.7	1997
0.7-0.8	572
0.8-0.85	108
0.85-0.9	36
0.9-0.95	14
0.95-1	16

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Similarity Score	Similarity Level	Natural Product ID
0.7907	Intermediate Similarity	NPC228059
0.7907	Intermediate Similarity	NPC105495
0.7907	Intermediate Similarity	NPC102725
0.7927	Intermediate Similarity	NPC296734
0.7927	Intermediate Similarity	NPC477286

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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 NPC192046 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	310
0.1-0.2	3847
0.2-0.3	3280
0.3-0.4	1116
0.4-0.5	271
0.5-0.6	213
0.6-0.7	103
0.7-0.8	19
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5698	Remote Similarity	NPD6923	Approved
0.5698	Remote Similarity	NPD6922	Approved
0.57	Remote Similarity	NPD6399	Phase 3
0.5727	Remote Similarity	NPD5217	Approved
0.5727	Remote Similarity	NPD6401	Clinical (unspecified phase)

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Structure

NPC192046 OpenBabel07101719522D 34 37 0 0 1 0 0 0 0 0999 V2000 -1.7660 4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1042 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0313 5.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 4.6622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1261 2.7601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0531 5.6132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 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 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3403 6.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -0.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 27 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 1 1 6 0 0 0 15 17 1 0 0 0 0 16 2 1 1 0 0 0 16 18 1 0 0 0 0 17 3 1 1 0 0 0 18 26 1 6 0 0 0 19 24 1 0 0 0 0 19 30 1 6 0 0 0 20 25 1 0 0 0 0 20 31 1 6 0 0 0 21 23 1 0 0 0 0 21 32 1 1 0 0 0 22 27 1 6 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 6 0 0 0 24 33 1 6 0 0 0 25 26 1 6 0 0 0 25 28 1 0 0 0 0 26 4 1 6 0 0 0 27 5 1 6 0 0 0 28 34 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21629557
ChEMBL	CHEMBL475288
ZINC

Physicochemical Properties

Molecular Weight:	482.36
ALogP:	-1.5863
MLogP:	3.88
XLogP:	4.423
# Rotatable Bonds:	17
Polar Surface Area:	121.38
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	34

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