NPASS Natural Product

Natural Product: NPC103491

Natural Product ID:	NPC103491
Common Name:	n.a.
IUPAC Name:
Synonyms:	19-Hydroxyresibufogenin
Molecular Formula:	C24H32O5
Standard InCHIKey:	XTGMXQCGCNTMEI-RLKKFORUSA-N
Standard InCHI:	InChI=1S/C24H32O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12,15-20,25-26H,3-4,6-11,13H2,1H3/t15-,16+,17+,18-,19-,20-,22-,23-,24-/m1/s1
Canonical SMILES:	OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10043	Phebalium ozothamnoides	Species	Rutaceae	Eukaryota	UNPD*
NPO10672	Vitex megapotamica	Species	Lamiaceae	Eukaryota	UNPD*
NPO11515	Streptomyces plumbeus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO11885	Dysoxylum lenticellatum	Species	Meliaceae	Eukaryota	UNPD*
NPO11981	Bufo gargarizans	Species	Bufonidae	Eukaryota	TCMID*
NPO12012	Saururus cernuus	Species	Saururaceae	Eukaryota	UNPD*
NPO12250	Strychnos fendleri	Species	Loganiaceae	Eukaryota	UNPD*
NPO12735	Halimeda macroloba	Species	Halimedaceae	Eukaryota	UNPD*
NPO12952	Cabucala madagascariensis	Species	Apocynaceae	Eukaryota	UNPD*
NPO18636	Hesperocyparis macrocarpa	Species	Cupressaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	11

Activity Type	# Activity
Cell Line	9
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1081	Cell Line	BXPC-3	Homo sapiens	IC50	=	0.63	ug/ml	11575946
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	0.48	ug/ml	11575946
NPT1366	Cell Line	MH60	Mus musculus	IC50	>	25	ug/ml	11575946
NPT2	Others	Unspecified		IC50	=	0.61	ug/ml	12459012
NPT2	Others	Unspecified		IC50	=	8.2	ug/ml	12459012
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	0.25	ug/ml	11575946
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	0.44	ug/ml	11575946
NPT575	Cell Line	KM-20L2	Homo sapiens	IC50	=	0.45	ug/ml	11575946
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	0.33	ug/ml	11575946
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	0.38	ug/ml	11575946

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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 NPC103491 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	157
0.1-0.2	814
0.2-0.3	2577
0.3-0.4	4365
0.4-0.5	10691
0.5-0.6	5879
0.6-0.7	4862
0.7-0.8	1437
0.8-0.85	58
0.85-0.9	29
0.9-0.95	17
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.781	Intermediate Similarity	NPC152778
0.781	Intermediate Similarity	NPC205034
0.781	Intermediate Similarity	NPC38232
0.7818	Intermediate Similarity	NPC473523
0.7818	Intermediate Similarity	NPC180204

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 NPC103491 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	1063
0.2-0.3	3394
0.3-0.4	2802
0.4-0.5	1176
0.5-0.6	254
0.6-0.7	248
0.7-0.8	56
0.8-0.85	4
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
0.6396	Remote Similarity	NPD4250	Approved
0.6396	Remote Similarity	NPD4251	Approved
0.6396	Remote Similarity	NPD3573	Approved
0.6408	Remote Similarity	NPD4785	Approved
0.6408	Remote Similarity	NPD4784	Approved

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Structure

CID103491 OpenBabel06191715452D 29 34 0 0 1 0 0 0 0 0999 V2000 -2.5091 2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 1.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 2.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 4.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 3.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6183 2.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 4.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 3.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6216 2.8049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4316 4.2069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0014 2.8054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0011 1.8699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4288 1.4026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6191 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1070 1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 1.8701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8117 3.2729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8091 1.4024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2865 4.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 4.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0415 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 1.0606 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 22 1 0 0 0 0 2 5 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 18 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 15 23 1 1 0 0 0 16 26 1 6 0 0 0 17 18 1 0 0 0 0 17 23 1 6 0 0 0 18 24 1 1 0 0 0 19 22 1 6 0 0 0 20 24 1 1 0 0 0 20 29 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 6 0 0 0 23 13 1 6 0 0 0 24 29 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	12314891
ChEMBL	CHEMBL515346
ZINC

Physicochemical Properties

Molecular Weight:	400.22
ALogP:	-1.1878
MLogP:	3.55
XLogP:	2.559
# Rotatable Bonds:	5
Polar Surface Area:	79.29
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	29

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