NPASS Natural Product

Natural Product: NPC73875

Natural Product ID:	NPC73875
Common Name:	Dehydroeburicol[(20R)-24-Methyllanosta-7,9(11),24-(24')-Triene-3Beta,21-Diol]
IUPAC Name:	(3S,5R,10S,13R,14R,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms:
Molecular Formula:	C31H52O2
Standard InCHIKey:	GDLCVKONYVOCKC-ITKMBEFXSA-N
Standard InCHI:	InChI=1S/C31H52O2/c1-20(2)21(3)9-10-22(19-32)23-13-17-31(8)25-11-12-26-28(4,5)27(33)15-16-29(26,6)24(25)14-18-30(23,31)7/h20,22-23,26-27,32-33H,3,9-19H2,1-2,4-8H3/t22-,23+,26-,27-,29+,30+,31-/m0/s1
Canonical SMILES:	OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCC(=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
NPO3354	Fomes officinalis	Species	Coriolaceae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
IC50	8

Activity Type	# Activity
Cell Line	6
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	6700	nM	21250700
NPT134	Cell Line	SK-BR-3	Homo sapiens	IC50	=	11700	nM	21250700
NPT2	Others	Unspecified		IC50	=	2800	nM	21250700
NPT2	Others	Unspecified		IC50	=	12500	nM	21250700
NPT377	Cell Line	OVCAR-3	Homo sapiens	IC50	=	6400	nM	21250700
NPT461	Cell Line	PANC-1	Homo sapiens	IC50	=	22600	nM	21250700
NPT81	Cell Line	A549	Homo sapiens	IC50	=	4000	nM	21250700
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	100000	nM	21250700

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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 NPC73875 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	91
0.1-0.2	930
0.2-0.3	4080
0.3-0.4	11945
0.4-0.5	5370
0.5-0.6	3667
0.6-0.7	3146
0.7-0.8	1230
0.8-0.85	228
0.85-0.9	149
0.9-0.95	45
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.85	High Similarity	NPC185568
0.8514	High Similarity	NPC195489
0.8514	High Similarity	NPC471799
0.8519	High Similarity	NPC261266
0.8519	High Similarity	NPC94462

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 NPC73875 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	127
0.1-0.2	1498
0.2-0.3	4295
0.3-0.4	2293
0.4-0.5	494
0.5-0.6	168
0.6-0.7	189
0.7-0.8	83
0.8-0.85	10
0.85-0.9	2
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6429	Remote Similarity	NPD5696	Approved
0.6449	Remote Similarity	NPD6868	Approved
0.6456	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD4747	Approved

Showing 1 to 5 of 200 entries

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Structure

CID73875 OpenBabel06191715412D 33 36 0 0 1 0 0 0 0 0999 V2000 -0.0789 -6.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -5.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -4.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -4.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -3.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 -2.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -5.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -4.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -2.4357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8448 -1.4617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6888 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 1.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2212 1.4613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3776 1.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 0.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9744 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 2.2102 -3.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0874 1.9610 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 3 21 2 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 10 1 0 0 0 0 9 21 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 22 10 1 6 0 0 0 22 23 1 0 0 0 0 23 30 1 6 0 0 0 24 25 2 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 6 0 0 0 27 28 1 0 0 0 0 27 33 1 6 0 0 0 29 6 1 6 0 0 0 30 31 1 6 0 0 0 31 8 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	51039599
ChEMBL	CHEMBL1765431
ZINC

Physicochemical Properties

Molecular Weight:	456.40
ALogP:	2.3147
MLogP:	4.65
XLogP:	8.678
# Rotatable Bonds:	15
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	33

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