NPASS Natural Product

Natural Product: NPC1272

Natural Product ID:	NPC1272
Common Name:	(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S,6R)-3,7-Dihydroxy-6-Methylheptan-2-Yl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,16-Diol
IUPAC Name:	(3S,8S,9S,10R,13S,14S,16S,17R)-17-[(2S,3S,6R)-3,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Synonyms:
Molecular Formula:	C27H46O4
Standard InCHIKey:	HJMSZKKOQIZOLJ-XPMUQOCRSA-N
Standard InCHI:	InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1
Canonical SMILES:	OC[C@@H](CC[C@@H]([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O)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	>	50	ug/ml	23398362
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	50	ug/ml	1602299
NPT1523	Cell Line	NFF	Homo sapiens	IC50	>	50	ug/ml	16441091
NPT1524	Cell Line	MM96L	Homo sapiens	IC50	>	50	ug/ml	12617583
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	50	ug/ml	11549443
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	50	ug/ml	10.6019/CHEMBL1201861

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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 NPC1272 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	108
0.1-0.2	888
0.2-0.3	3429
0.3-0.4	10467
0.4-0.5	6700
0.5-0.6	3665
0.6-0.7	3829
0.7-0.8	1459
0.8-0.85	205
0.85-0.9	98
0.9-0.95	37
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8293	Intermediate Similarity	NPC287749
0.8293	Intermediate Similarity	NPC13554
0.8295	Intermediate Similarity	NPC234335
0.8295	Intermediate Similarity	NPC210268
0.8313	Intermediate Similarity	NPC470049

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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 NPC1272 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	131
0.1-0.2	1318
0.2-0.3	4114
0.3-0.4	2494
0.4-0.5	624
0.5-0.6	159
0.6-0.7	200
0.7-0.8	102
0.8-0.85	14
0.85-0.9	2
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6606	Remote Similarity	NPD5167	Approved
0.6607	Remote Similarity	NPD8377	Approved
0.6607	Remote Similarity	NPD8294	Approved
0.6607	Remote Similarity	NPD6319	Approved
0.6629	Remote Similarity	NPD6697	Approved

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Structure

NPC1272 OpenBabel07101718222D 31 34 0 0 1 0 0 0 0 0999 V2000 -1.5180 4.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 1.4680 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 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 3.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 2.9543 0.0000 C 0 0 0 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 4.1132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5909 2.0032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 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 -3.4743 5.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 1.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 18 2 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 1 1 6 0 0 0 17 2 1 6 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 6 0 0 0 20 7 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 6 0 0 0 22 27 1 6 0 0 0 23 30 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 6 0 0 0 25 27 1 6 0 0 0 26 3 1 6 0 0 0 27 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	70695378
ChEMBL	CHEMBL2088136
ZINC

Physicochemical Properties

Molecular Weight:	434.34
ALogP:	-0.866
MLogP:	3.99
XLogP:	4.583
# Rotatable Bonds:	14
Polar Surface Area:	80.92
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	31

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