NPASS Natural Product

Natural Product: NPC221420

Natural Product ID:	NPC221420
Common Name:	(20R)-7Beta,29-Dihydroxylupan-3-One
IUPAC Name:	(1R,3aR,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bR)-6-hydroxy-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Synonyms:
Molecular Formula:	C30H50O3
Standard InCHIKey:	FCAUUNRKGRZMEJ-GRTLOISGSA-N
Standard InCHI:	InChI=1S/C30H50O3/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(25(19)27)8-9-21-28(5)13-11-23(32)26(2,3)22(28)16-24(33)30(21,29)7/h18-22,24-25,31,33H,8-17H2,1-7H3/t18-,19-,20+,21+,22-,24-,25+,27+,28+,29+,30-/m0/s1
Canonical SMILES:	OC[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)[C@@H](O)C[C@@H]1[C@]3(C)CCC(=O)C1(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
NPO33010	euonymus carnosus	Species	Celastraceae	Eukaryota	Plant			PMID[24467317]

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Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	2
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	23387796
NPT2	Others	Unspecified		IC50	>	10000	nM	13678412
NPT2	Others	Unspecified		IC50	>	10000	nM	Open TG-GATES in vivo data: Organ Weight
NPT2	Others	Unspecified		IC50	>	10000	nM	18183025
NPT2	Others	Unspecified		IC50	>	10000	nM	26034885
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	22233864

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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 NPC221420 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	189
0.1-0.2	1810
0.2-0.3	7031
0.3-0.4	10710
0.4-0.5	4156
0.5-0.6	3801
0.6-0.7	2231
0.7-0.8	797
0.8-0.85	94
0.85-0.9	38
0.9-0.95	25
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.7841	Intermediate Similarity	NPC476189
0.7865	Intermediate Similarity	NPC305808
0.7867	Intermediate Similarity	NPC475977
0.7875	Intermediate Similarity	NPC478128
0.7875	Intermediate Similarity	NPC243594

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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 NPC221420 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	272
0.1-0.2	3046
0.2-0.3	3923
0.3-0.4	1250
0.4-0.5	273
0.5-0.6	209
0.6-0.7	142
0.7-0.8	24
0.8-0.85	5
0.85-0.9	12
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5913	Remote Similarity	NPD6370	Approved
0.5921	Remote Similarity	NPD615	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD1700	Approved
0.5932	Remote Similarity	NPD7736	Approved
0.5943	Remote Similarity	NPD6412	Phase 2

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Structure

NPC221420 OpenBabel07101719252D 33 37 0 0 1 0 0 0 0 0999 V2000 4.7090 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 0.7401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4557 -0.1860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6865 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6865 0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5297 2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -0.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5297 -0.4868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5297 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8432 1.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8432 -0.4868 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 3.4060 2.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 2.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -1.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 13 28 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 22 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 1 1 6 0 0 0 19 18 1 6 0 0 0 19 25 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 6 0 0 0 21 28 1 1 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 1 0 0 0 23 26 1 0 0 0 0 23 32 2 0 0 0 0 24 30 1 1 0 0 0 24 33 1 0 0 0 0 25 27 1 1 0 0 0 27 4 1 1 0 0 0 28 5 1 1 0 0 0 29 30 1 1 0 0 0 30 7 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	76313952
ChEMBL	CHEMBL3109388
ZINC

Physicochemical Properties

Molecular Weight:	458.38
ALogP:	1.4869
MLogP:	4.43
XLogP:	7.838
# Rotatable Bonds:	11
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	33

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