NPASS Natural Product

Natural Product: NPC470048

Natural Product ID:	NPC470048
Common Name:	Cornusalterin I
IUPAC Name:	(10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Synonyms:	Cornusalterin I
Molecular Formula:	C31H48O2
Standard InCHIKey:	WISSQECJGFKWLU-NBCACCRGSA-N
Standard InCHI:	InChI=1S/C31H48O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,13,18,21-23,26H,11-12,14-17,19H2,1-9H3/t21-,22+,23-,26?,29+,30-,31+/m0/s1
Canonical SMILES:	CO[C@@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)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
NPO19594	Cornus walteri	Species	Cornaceae	Eukaryota				PMID[21182258]

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Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	4

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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	IC50	=	13520	nM	25856683
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	10390	nM	Open TG-GATES in vivo data: Hematology
NPT574	Cell Line	XF498	Homo sapiens	IC50	=	12270	nM	21644570
NPT81	Cell Line	A549	Homo sapiens	IC50	=	17610	nM	15332861

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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 NPC470048 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	132
0.1-0.2	780
0.2-0.3	2787
0.3-0.4	8361
0.4-0.5	8652
0.5-0.6	5144
0.6-0.7	3665
0.7-0.8	1269
0.8-0.85	88
0.85-0.9	7
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7802	Intermediate Similarity	NPC54689
0.7802	Intermediate Similarity	NPC474570
0.7802	Intermediate Similarity	NPC32830
0.7802	Intermediate Similarity	NPC268406
0.7802	Intermediate Similarity	NPC474844

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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 NPC470048 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	1049
0.2-0.3	3619
0.3-0.4	2828
0.4-0.5	973
0.5-0.6	234
0.6-0.7	213
0.7-0.8	82
0.8-0.85	10
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
0.6545	Remote Similarity	NPD6882	Approved
0.6545	Remote Similarity	NPD6053	Discontinued
0.6545	Remote Similarity	NPD8297	Approved
0.6548	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD4244	Approved

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Structure

NPC470048 OpenBabel07101719252D 33 36 0 0 1 0 0 0 0 0999 V2000 -3.1653 -5.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -5.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.8660 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 0.4067 -1.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 -5.6485 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 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 4.3301 0.5000 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 -0.9511 0.3090 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 -1.8781 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 -5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -2.2601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9000 -3.9543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 1 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -4.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 7 30 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 25 2 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 29 1 0 0 0 0 16 31 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 3 1 6 0 0 0 21 23 1 0 0 0 0 22 18 1 6 0 0 0 22 33 1 0 0 0 0 23 30 1 6 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 29 6 1 1 0 0 0 30 31 1 6 0 0 0 31 8 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	53317047
ChEMBL	CHEMBL1668102
ZINC

Physicochemical Properties

Molecular Weight:	452.37
ALogP:	4.488
MLogP:	4.65
XLogP:	8.519
# Rotatable Bonds:	14
Polar Surface Area:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	33

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