NPASS Natural Product

Natural Product: NPC13710

Natural Product ID:	NPC13710
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H38O13
Standard InCHIKey:	UUDZDKPKXAEKLA-YHLOYHKPSA-N
Standard InCHI:	InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19+,20-,21+,22-,25+,27-,28-,29+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/[C@@]2(C)OC(=O)[C@]34[C@@]([C@H]2CC3)(CCC(=CC4)C(=O)OC)OC(=O)C)/C)[C@@H]([C@H]([C@@H]1O)O)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
NPO16955	Pseudolarix amabilis	Species	Pinaceae	Eukaryota	TCMID*
NPO20140	Aloe perryi	Species	Xanthorrhoeaceae	Eukaryota	UNPD*
NPO20262	Delia paludosa	Species	Anthomyiidae	Eukaryota	UNPD*
NPO20328	Plumeria acutifolia	Species	Apocynaceae	Eukaryota	UNPD*
NPO20772	Pedalium murex	Species	Pedaliaceae	Eukaryota	UNPD*
NPO21090	Chrysanthemum ornatum	Species	Asteraceae	Eukaryota	UNPD*
NPO21914	Turnera angustifolia	Species	Passifloraceae	Eukaryota	UNPD*
NPO22239	Hibiscus vitifolius	Species	Malvaceae	Eukaryota	UNPD*
NPO22309	Gastrodia elata	Species	Orchidaceae	Eukaryota	UNPD*
NPO22563	Sclerocarya birrea	Species	Anacardiaceae	Eukaryota	UNPD*

Showing 1 to 10 of 14 entries

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	IZ	<	1	mm	7760078
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	46.59	%	7760078
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	9.91	%	7760078
NPT20	Organism	Candida albicans	Candida albicans	Activity	=	10	%	7760078

Showing 1 to 4 of 4 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 NPC13710 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	169
0.1-0.2	806
0.2-0.3	2736
0.3-0.4	4973
0.4-0.5	9123
0.5-0.6	6824
0.6-0.7	4551
0.7-0.8	1621
0.8-0.85	82
0.85-0.9	2
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.775	Intermediate Similarity	NPC475163
0.7752	Intermediate Similarity	NPC104585
0.7752	Intermediate Similarity	NPC476221
0.7752	Intermediate Similarity	NPC298783
0.7752	Intermediate Similarity	NPC88668

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 NPC13710 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	1237
0.2-0.3	3439
0.3-0.4	2803
0.4-0.5	921
0.5-0.6	347
0.6-0.7	176
0.7-0.8	62
0.8-0.85	2
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
0.6103	Remote Similarity	NPD8267	Approved
0.6103	Remote Similarity	NPD8268	Approved
0.6103	Remote Similarity	NPD8269	Approved
0.6106	Remote Similarity	NPD4252	Approved
0.6111	Remote Similarity	NPD8387	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID13710 OpenBabel06191715342D 42 45 0 0 1 0 0 0 0 0999 V2000 0.0175 3.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 -4.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 -2.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -1.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7191 -0.1004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2957 0.9874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4209 0.6120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1548 1.5759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1870 1.8275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2513 2.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -3.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 1.1151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5846 -0.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 0.4452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2467 -0.3216 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2957 -0.0126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9530 -1.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 1.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3887 0.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 2.2883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 2.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 3.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -3.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 -1.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -3.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 0.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 1.3667 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 -1.9505 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 23 1 0 0 0 0 16 31 2 0 0 0 0 16 41 1 0 0 0 0 17 24 1 0 0 0 0 18 14 1 1 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 27 1 1 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 6 0 0 0 21 22 1 0 0 0 0 21 33 1 1 0 0 0 22 25 1 0 0 0 0 22 34 1 6 0 0 0 23 35 2 0 0 0 0 23 40 1 0 0 0 0 24 36 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 1 0 0 0 26 28 1 0 0 0 0 26 37 2 0 0 0 0 26 42 1 0 0 0 0 27 3 1 6 0 0 0 27 42 1 0 0 0 0 28 29 1 6 0 0 0 29 41 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10031398
ChEMBL	CHEMBL447760
ZINC

Physicochemical Properties

Molecular Weight:	594.23
ALogP:	-0.5001
MLogP:	3.22
XLogP:	0.281
# Rotatable Bonds:	18
Polar Surface Area:	195.35
# H-Bond Aceptor:	13
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	42

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