NPASS Natural Product

Natural Product: NPC266651

Natural Product ID:	NPC266651
Common Name:	Dendronesterol B
IUPAC Name:	[(3S,5R,6R,8R,9S,10R,13S,14S,15R,17R)-3,5,6,15-tetrahydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
Synonyms:
Molecular Formula:	C29H50O6
Standard InCHIKey:	JHOOMRTVCYMNBF-HMPQKCPASA-N
Standard InCHI:	InChI=1S/C29H50O6/c1-17(2)7-6-8-18(3)23-14-24(32)26-21-13-25(33)29(34)15-20(31)9-11-27(29,5)22(21)10-12-28(23,26)16-35-19(4)30/h17-18,20-26,31-34H,6-16H2,1-5H3/t18-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29+/m1/s1
Canonical SMILES:	CC(CCC[C@H]([C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)COC(=O)C)O)C)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
NPO25976	Dendronephthya gigantea	Species	Nephtheidae	Eukaryota				PMID[10843584]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT137	Cell Line	L1210	Mus musculus	IC50	=	5.2	ug/ml	18625772

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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 NPC266651 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	231
0.1-0.2	2048
0.2-0.3	4993
0.3-0.4	11379
0.4-0.5	4531
0.5-0.6	3477
0.6-0.7	3160
0.7-0.8	869
0.8-0.85	143
0.85-0.9	48
0.9-0.95	7
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC208358
0.8	Intermediate Similarity	NPC228059
0.8	Intermediate Similarity	NPC56962
0.8	Intermediate Similarity	NPC24705
0.8021	Intermediate Similarity	NPC310138

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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 NPC266651 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	291
0.1-0.2	3249
0.2-0.3	3590
0.3-0.4	1282
0.4-0.5	349
0.5-0.6	240
0.6-0.7	137
0.7-0.8	22
0.8-0.85	1
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
0.5833	Remote Similarity	NPD6929	Approved
0.5847	Remote Similarity	NPD6313	Approved
0.5847	Remote Similarity	NPD6314	Approved
0.5851	Remote Similarity	NPD6933	Approved
0.5856	Remote Similarity	NPD4768	Approved

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Structure

NPC266651 OpenBabel07101719142D 35 38 0 0 1 0 0 0 0 0999 V2000 -4.1161 -7.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 -6.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -4.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -5.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 -4.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4762 -5.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 -3.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -3.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7852 -6.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 -3.7601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7901 -4.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5491 -2.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5491 -1.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 2 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 0.2044 -4.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 -0.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -3.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 4 19 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 25 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 35 1 0 0 0 0 18 3 1 6 0 0 0 18 23 1 0 0 0 0 19 30 2 0 0 0 0 19 35 1 0 0 0 0 20 31 1 1 0 0 0 21 13 1 6 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 1 0 0 0 23 28 1 1 0 0 0 24 26 1 0 0 0 0 24 32 1 1 0 0 0 25 29 1 1 0 0 0 25 33 1 0 0 0 0 26 28 1 1 0 0 0 27 29 1 1 0 0 0 28 16 1 1 0 0 0 29 34 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10601280
ChEMBL	CHEMBL500908
ZINC

Physicochemical Properties

Molecular Weight:	494.36
ALogP:	-1.0648
MLogP:	3.99
XLogP:	6.107
# Rotatable Bonds:	17
Polar Surface Area:	107.22
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	35

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