NPASS Natural Product

Natural Product: NPC470046

Natural Product ID:	NPC470046
Common Name:	Cornusalterin G
IUPAC Name:	(9R,10R,13S,14S,17S)-17-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Synonyms:	Cornusalterin G
Molecular Formula:	C31H50O2
Standard InCHIKey:	UDSUNACNDRCFFJ-SMLRQZPUSA-N
Standard InCHI:	InChI=1S/C31H50O2/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/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22-,23-,24-,26?,29+,30-,31+/m0/s1
Canonical SMILES:	CO[C@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=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	=	26930	nM	25856683
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	18020	nM	Open TG-GATES in vivo data: Hematology
NPT574	Cell Line	XF498	Homo sapiens	IC50	=	20490	nM	18553924
NPT81	Cell Line	A549	Homo sapiens	IC50	=	29880	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 NPC470046 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	122
0.1-0.2	822
0.2-0.3	3005
0.3-0.4	8870
0.4-0.5	7826
0.5-0.6	4481
0.6-0.7	3862
0.7-0.8	1727
0.8-0.85	148
0.85-0.9	21
0.9-0.95	1
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.7952	Intermediate Similarity	NPC63020
0.7955	Intermediate Similarity	NPC167877
0.7955	Intermediate Similarity	NPC233836
0.7955	Intermediate Similarity	NPC128644
0.7955	Intermediate Similarity	NPC477228

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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 NPC470046 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	147
0.1-0.2	1163
0.2-0.3	3764
0.3-0.4	2716
0.4-0.5	842
0.5-0.6	189
0.6-0.7	208
0.7-0.8	108
0.8-0.85	23
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6636	Remote Similarity	NPD5135	Approved
0.6636	Remote Similarity	NPD5250	Approved
0.6636	Remote Similarity	NPD5248	Approved
0.6667	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6053	Discontinued

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Structure

NPC470046 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 1 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 1 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 1 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 1 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 1 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	53317046
ChEMBL	CHEMBL1668100
ZINC

Physicochemical Properties

Molecular Weight:	454.38
ALogP:	4.0817
MLogP:	4.65
XLogP:	9.048
# 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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