NPASS Natural Product

Natural Product: NPC19013

Natural Product ID:	NPC19013
Common Name:	Sculponin D
IUPAC Name:
Synonyms:	Sculponin D
Molecular Formula:	C40H48O12
Standard InCHIKey:	UKVLVCQUVUORIL-GRBPIKCNSA-N
Standard InCHI:	InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29+,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1
Canonical SMILES:	O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@H]5[C@@H]4[C@](CC[C@@H]1OC3=O)(C)CO5)C(=O)[C@@]12CCC2=C(O1)[C@@]13C[C@H]2C[C@H]([C@H]3[C@@]23[C@@H](OC1=O)CC[C@@]1([C@H]3[C@H](OC2)OC1)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO21614	Urceolaria scruposa	Species	Trichodinidae	Eukaryota	UNPD*
NPO21139	Daphniphyllum calycinum	Species	Daphniphyllaceae	Eukaryota	UNPD*
NPO19763	Meloidogyne incognita	Species	Meloidogynidae	Eukaryota	UNPD*
NPO20470	Elaeagnus orientalis	Species	Elaeagnaceae	Eukaryota	UNPD*
NPO21482	Crotalaria laburnifolia	Species	Fabaceae	Eukaryota	UNPD*
NPO17240	Crematogaster brevis	Species	Formicidae	Eukaryota	UNPD*
NPO19768	Xylosalsola arbuscula	Species	Chenopodiaceae	Eukaryota	UNPD*
NPO1558	Ozothamnus obcordatus	Species	Asteraceae	Eukaryota	UNPD*
NPO20543	Psydrax livida	Species	Rubiaceae	Eukaryota	UNPD*
NPO19475	Isodon sculponeatus	Species	Lamiaceae	Eukaryota	UNPD*
NPO16021	Boletus bovinus	Species	Boletaceae	Eukaryota	UNPD*
NPO8991	Carcinus maenas	Species	Carcinidae	Eukaryota	UNPD*
NPO17508	Danae racemosa	Species	Asparagaceae	Eukaryota	UNPD*
NPO16409	Quercus pedunculata	Species	Fagaceae	Eukaryota	UNPD*
NPO20115	Melampodium argophyllum	Species	Asteraceae	Eukaryota	UNPD*
NPO19889	Cereus stellatus	Species	Sagartiidae	Eukaryota	UNPD*
NPO20336	Arctotheca calendula	Species	Asteraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	=	1500	nM	19697926
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1000	nM	19697926
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	1120	nM	19697926

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 NPC19013 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC19013 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

CID19013 OpenBabel06191715342D 52 64 0 0 1 0 0 0 0 0999 V2000 4.4285 1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 0.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 0.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -0.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 -0.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 2.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 -1.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 2.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 1.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 2.4894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4709 -0.9593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2029 1.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 2.4513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4662 -0.1656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7043 0.9669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2421 -0.6061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7708 1.7582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0185 -0.6061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9227 2.1709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6303 0.4536 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3856 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 2.8710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1053 0.9263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9306 -0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 2.0448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2421 0.8068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3140 1.2192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0185 -1.3126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4659 1.6320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6303 -0.2529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9741 -0.1171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4193 3.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9028 1.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -0.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -2.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 3.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 1.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 2.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 0.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 -1.3126 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 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 34 1 0 0 0 0 13 46 1 0 0 0 0 14 35 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 9 1 6 0 0 0 17 19 1 0 0 0 0 18 40 1 1 0 0 0 19 28 2 0 0 0 0 20 24 1 0 0 0 0 20 41 1 1 0 0 0 21 25 1 0 0 0 0 21 42 1 6 0 0 0 22 38 1 6 0 0 0 22 50 1 0 0 0 0 23 39 1 1 0 0 0 23 51 1 0 0 0 0 24 36 1 1 0 0 0 24 38 1 0 0 0 0 25 37 1 6 0 0 0 25 39 1 0 0 0 0 26 29 1 0 0 0 0 26 34 1 6 0 0 0 26 38 1 0 0 0 0 27 30 1 0 0 0 0 27 35 1 1 0 0 0 27 39 1 0 0 0 0 28 36 1 0 0 0 0 28 52 1 0 0 0 0 29 46 1 1 0 0 0 29 48 1 0 0 0 0 30 47 1 1 0 0 0 30 49 1 0 0 0 0 31 37 1 0 0 0 0 31 40 1 0 0 0 0 31 43 2 0 0 0 0 32 36 1 0 0 0 0 32 44 2 0 0 0 0 32 50 1 0 0 0 0 33 37 1 0 0 0 0 33 45 2 0 0 0 0 33 51 1 0 0 0 0 34 1 1 1 0 0 0 35 2 1 6 0 0 0 36 11 1 1 0 0 0 37 12 1 6 0 0 0 38 15 1 6 0 0 0 39 16 1 1 0 0 0 40 8 1 6 0 0 0 40 52 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44557719
ChEMBL	CHEMBL1079124
ZINC

Physicochemical Properties

Molecular Weight:	720.31
ALogP:
MLogP:	4.54
XLogP:	1.023
# Rotatable Bonds:	4
Polar Surface Area:
# H-Bond Aceptor:	12
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	52

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General Info & Identifiers & Properties
Structure MOL file
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