NPASS Natural Product

Natural Product: NPC177701

Natural Product ID:	NPC177701
Common Name:	Rabdoternin C
IUPAC Name:
Synonyms:	Rabdoternin C
Molecular Formula:	C24H34O7
Standard InCHIKey:	ZPDVFDNDMSYUSR-WLMSFTOLSA-N
Standard InCHI:	InChI=1S/C24H34O7/c1-12-15-7-8-16-22-10-6-9-21(4,5)17(22)20(31-14(3)26)24(28,29-11-22)23(16,18(15)27)19(12)30-13(2)25/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16-,17+,18+,19+,20-,22+,23+,24-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@@]32CO[C@]1(O)[C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)[C@H]2OC(=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	Reference
NPO1749	Isodon ternifolia	Species	Lamiaceae	Eukaryota	TCMID*
NPO28626	Isodon rubescens	Species	Lamiaceae	Eukaryota	TCMID*
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota	PMID[17665952]

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1097	Cell Line	MKN-45	Homo sapiens	IC50	>	10000	nM	17665952
NPT111	Cell Line	K562	Homo sapiens	IC50	>	10000	nM	17665952
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	10000	nM	17665952

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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 NPC177701 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	156
0.1-0.2	1131
0.2-0.3	3320
0.3-0.4	6743
0.4-0.5	9196
0.5-0.6	4236
0.6-0.7	3749
0.7-0.8	2166
0.8-0.85	154
0.85-0.9	27
0.9-0.95	10
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7982	Intermediate Similarity	NPC474908
0.7982	Intermediate Similarity	NPC475590
0.7982	Intermediate Similarity	NPC173555
0.7982	Intermediate Similarity	NPC475419
0.7982	Intermediate Similarity	NPC120390

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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 NPC177701 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	1765
0.2-0.3	3870
0.3-0.4	2208
0.4-0.5	668
0.5-0.6	314
0.6-0.7	152
0.7-0.8	22
0.8-0.85	7
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
0.5926	Remote Similarity	NPD3666	Approved
0.5926	Remote Similarity	NPD3665	Phase 1
0.5926	Remote Similarity	NPD3133	Approved
0.5938	Remote Similarity	NPD371	Approved
0.5946	Remote Similarity	NPD4753	Phase 2

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Structure

CID177701 OpenBabel06191715552D 31 35 0 0 1 0 0 0 0 0999 V2000 3.6716 1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -1.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -2.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -2.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 -2.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -0.4494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5567 -0.8988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1529 -0.8494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4649 -0.5591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2594 0.5605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1529 -0.0494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3171 -1.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 -1.3482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5567 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7784 0.4494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0835 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -1.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -0.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 1.2594 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 2.0593 1.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 0.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 25 2 0 0 0 0 13 30 1 0 0 0 0 14 26 2 0 0 0 0 14 31 1 0 0 0 0 15 7 1 6 0 0 0 15 18 1 0 0 0 0 16 22 1 1 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 18 23 1 1 0 0 0 18 27 1 0 0 0 0 19 23 1 6 0 0 0 19 30 1 0 0 0 0 20 24 1 6 0 0 0 20 31 1 0 0 0 0 22 10 1 6 0 0 0 23 24 1 1 0 0 0 24 28 1 1 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44445759
ChEMBL	CHEMBL253550
ZINC

Physicochemical Properties

Molecular Weight:	434.23
ALogP:	-0.8901
MLogP:	3.33
XLogP:	2.892
# Rotatable Bonds:	10
Polar Surface Area:	102.29
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	31

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