NPASS Natural Product

Natural Product: NPC470611

Natural Product ID:	NPC470611
Common Name:	(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-((R)-1-((4R,5S)-5-Isopropyl-2,2-Dimethyl-1,3-Dioxolan-4-Yl)Propan-2-Yl)-10,13-Dimethylhexadecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,16-Triol
IUPAC Name:	(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-[(2R)-1-[(4R,5S)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol
Synonyms:
Molecular Formula:	C30H52O5
Standard InCHIKey:	OAINTSYRDOUQHU-GTEDTODYSA-N
Standard InCHI:	InChI=1S/C30H52O5/c1-16(2)27-25(34-28(4,5)35-27)12-17(3)26-24(33)15-21-19-14-23(32)22-13-18(31)8-10-29(22,6)20(19)9-11-30(21,26)7/h16-27,31-33H,8-15H2,1-7H3/t17-,18+,19-,20+,21+,22-,23-,24+,25-,26+,27+,29-,30+/m1/s1
Canonical SMILES:	O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2[C@@H](C[C@H]1OC(O[C@H]1C(C)C)(C)C)C)O)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
NPO33234	chamaellirium luteum	Species	NA	NA	roots	Sourced from Botanical Liaisons Ltd. (USA) and Blessed Herbs Ltd. (USA)		PMID[22880631]

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Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	=	8.5	ug/ml	20218657
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	3.5	ug/ml	8882437
NPT1523	Cell Line	NFF	Homo sapiens	IC50	=	10	ug/ml	20218657
NPT1524	Cell Line	MM96L	Homo sapiens	IC50	=	5	ug/ml	20439614
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	4.3	ug/ml	8882437
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	5	ug/ml	20439614

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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 NPC470611 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	228
0.1-0.2	2295
0.2-0.3	6864
0.3-0.4	10523
0.4-0.5	4231
0.5-0.6	3672
0.6-0.7	2184
0.7-0.8	654
0.8-0.85	136
0.85-0.9	89
0.9-0.95	13
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8171	Intermediate Similarity	NPC477287
0.8172	Intermediate Similarity	NPC476512
0.8172	Intermediate Similarity	NPC472081
0.8172	Intermediate Similarity	NPC475574
0.8172	Intermediate Similarity	NPC108227

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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 NPC470611 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	274
0.1-0.2	3578
0.2-0.3	3582
0.3-0.4	1063
0.4-0.5	321
0.5-0.6	241
0.6-0.7	88
0.7-0.8	12
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD3618	Phase 1
0.5607	Remote Similarity	NPD8088	Phase 1
0.5619	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.562	Remote Similarity	NPD8328	Phase 3
0.5625	Remote Similarity	NPD6931	Approved

Showing 1 to 5 of 181 entries

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Structure

NPC470611 OpenBabel07101718232D 35 39 0 0 1 0 0 0 0 0999 V2000 0.9945 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 2.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 0.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4097 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 2.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 1.9680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7398 -0.9932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1418 1.5068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1418 0.5068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2757 2.0068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8738 0.5068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8738 1.5068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0733 3.0894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6666 2.1759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 0.0068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4097 1.5068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6059 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7398 2.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 3.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 15 24 1 0 0 0 0 17 3 1 1 0 0 0 17 26 1 0 0 0 0 18 31 1 1 0 0 0 19 14 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 29 1 1 0 0 0 21 30 1 1 0 0 0 22 23 1 0 0 0 0 22 29 1 1 0 0 0 23 32 1 1 0 0 0 24 26 1 0 0 0 0 24 33 1 1 0 0 0 25 12 1 6 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 26 30 1 1 0 0 0 27 16 1 6 0 0 0 27 35 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 6 1 1 0 0 0 30 7 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	70697393
ChEMBL	CHEMBL2088124
ZINC

Physicochemical Properties

Molecular Weight:	492.38
ALogP:	-0.1681
MLogP:	4.21
XLogP:	6.129
# Rotatable Bonds:	14
Polar Surface Area:	79.15
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	35

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