NPASS Natural Product

Natural Product: NPC91772

Natural Product ID:	NPC91772
Common Name:	Rabdokunmin C
IUPAC Name:
Synonyms:	Rabdokunmin C
Molecular Formula:	C20H30O5
Standard InCHIKey:	LHIPFIWSRZRQBF-CQUQCLBPSA-N
Standard InCHI:	InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1
Canonical SMILES:	OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)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
NPO17628	Rabdosia excisa	Species	Lamiaceae	Eukaryota				PMID[15043413]
NPO18028	Isodon scoparius	Species	Lamiaceae	Eukaryota				PMID[19072209]
NPO23065	Isodon albopilosus	Species	Lamiaceae	Eukaryota	aerial parts	Maoxian, Sichuan Province, China	2004-JUL	PMID[16378369]
NPO23065	Isodon albopilosus	Species	Lamiaceae	Eukaryota				UNPD*

Showing 1 to 4 of 4 entries

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Biological Activity

Activity Type	# Activity
IC50	7

Activity Type	# Activity
Cell Line	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	IC50	=	1.06	ug/ml	15043413
NPT2678	Cell Line	NB-4	Homo sapiens	IC50	>	10000	nM	19072209
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	10000	nM	19072209
NPT519	Cell Line	SH-SY5Y	Homo sapiens	IC50	>	10000	nM	19072209
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	42080	nM	16378369
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	19072209
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	19072209

Showing 1 to 7 of 7 entries

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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 NPC91772 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	146
0.1-0.2	1047
0.2-0.3	3536
0.3-0.4	6973
0.4-0.5	8976
0.5-0.6	4439
0.6-0.7	4128
0.7-0.8	1390
0.8-0.85	118
0.85-0.9	74
0.9-0.95	35
0.95-1	27

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Similarity Score	Similarity Level	Natural Product ID
0.8173	Intermediate Similarity	NPC213320
0.8182	Intermediate Similarity	NPC252614
0.819	Intermediate Similarity	NPC471248
0.819	Intermediate Similarity	NPC471252
0.82	Intermediate Similarity	NPC266

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 NPC91772 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	155
0.1-0.2	1835
0.2-0.3	3955
0.3-0.4	2098
0.4-0.5	662
0.5-0.6	179
0.6-0.7	168
0.7-0.8	109
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6455	Remote Similarity	NPD7632	Discontinued
0.6466	Remote Similarity	NPD8133	Approved
0.6471	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD3573	Approved
0.6476	Remote Similarity	NPD5778	Approved

Showing 1 to 5 of 200 entries

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Structure

CID91772 OpenBabel06191715432D 25 28 0 0 1 0 0 0 0 0999 V2000 -2.0591 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -0.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -1.2144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5011 -0.8666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.8666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7505 0.4333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8985 -0.4337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6778 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 -0.5393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2516 -1.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7505 -1.3000 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 3.5351 -0.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -1.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 1.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 1.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -0.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 6 0 0 0 12 18 1 6 0 0 0 12 19 1 0 0 0 0 13 19 1 6 0 0 0 13 20 1 0 0 0 0 14 20 1 6 0 0 0 14 23 1 0 0 0 0 15 10 1 1 0 0 0 15 17 1 0 0 0 0 16 24 2 0 0 0 0 17 20 1 6 0 0 0 17 25 1 0 0 0 0 18 2 1 6 0 0 0 19 3 1 6 0 0 0 20 16 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	14563762
ChEMBL	CHEMBL511464
ZINC

Physicochemical Properties

Molecular Weight:	350.21
ALogP:	-1.778
MLogP:	3.11
XLogP:	0.62
# Rotatable Bonds:	7
Polar Surface Area:	97.99
# H-Bond Aceptor:	5
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	25

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