NPASS Natural Product

Natural Product: NPC473627

Natural Product ID:	NPC473627
Common Name:	7-Acetyl-14-Deoxywithanolide U
IUPAC Name:	[(4S,7R,8S,9S,10R,13S,14S,17S)-7-acetyloxy-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] acetate
Synonyms:
Molecular Formula:	C32H42O8
Standard InCHIKey:	HHYOEUJLUNLKAH-FDYAJMLISA-N
Standard InCHI:	InChI=1S/C32H42O8/c1-16-14-27(40-29(36)17(16)2)32(7,37)25-10-8-20-28-21(12-13-30(20,25)5)31(6)22(15-24(28)39-19(4)34)23(38-18(3)33)9-11-26(31)35/h9,11,15,20-21,23-25,27-28,37H,8,10,12-14H2,1-7H3/t20-,21-,23-,24-,25-,27+,28-,30-,31+,32+/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1C=C2[C@H](C=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C)C)OC(=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	Isolation Part	Collection Location	Collection Time	Reference
NPO27252	Iochroma australe	Species	Solanaceae	Eukaryota				PMID[12027740]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio	>	3		20159656
NPT440	Individual Protein	Quinone oxidoreductase	Mus musculus	CD	=	0.27	nM	25819096

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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 NPC473627 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	160
0.1-0.2	771
0.2-0.3	2569
0.3-0.4	5178
0.4-0.5	9853
0.5-0.6	4808
0.6-0.7	5048
0.7-0.8	2328
0.8-0.85	141
0.85-0.9	30
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7951	Intermediate Similarity	NPC471407
0.7963	Intermediate Similarity	NPC163372
0.7963	Intermediate Similarity	NPC472637
0.7963	Intermediate Similarity	NPC472924
0.7963	Intermediate Similarity	NPC302537

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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 NPC473627 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	162
0.1-0.2	1188
0.2-0.3	3277
0.3-0.4	2885
0.4-0.5	1046
0.5-0.6	290
0.6-0.7	184
0.7-0.8	127
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6759	Remote Similarity	NPD4690	Approved
0.6759	Remote Similarity	NPD5205	Approved
0.6759	Remote Similarity	NPD4623	Approved
0.6759	Remote Similarity	NPD4693	Phase 3
0.6759	Remote Similarity	NPD4138	Approved

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Structure

NPC473627 OpenBabel07101719512D 40 44 0 0 1 0 0 0 0 0999 V2000 -2.0074 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 -7.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -6.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 -4.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -1.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -5.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8774 -6.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -6.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -3.4190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2793 -3.4190 0.0000 C 0 0 1 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 6.0113 -5.4190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4133 -4.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5962 -2.1100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0113 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4133 -3.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -2.4190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1453 -3.9190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2872 -1.1590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7434 -6.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -6.9190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 -2.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 -6.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -5.4190 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 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 22 2 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 29 1 0 0 0 0 18 33 2 0 0 0 0 18 38 1 0 0 0 0 19 34 2 0 0 0 0 19 39 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 6 0 0 0 21 28 1 0 0 0 0 21 31 1 6 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 38 1 6 0 0 0 24 28 1 0 0 0 0 24 39 1 6 0 0 0 25 30 1 6 0 0 0 25 32 1 0 0 0 0 26 31 1 0 0 0 0 26 35 2 0 0 0 0 27 32 1 1 0 0 0 27 40 1 0 0 0 0 29 36 2 0 0 0 0 29 40 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44567003
ChEMBL	CHEMBL447492
ZINC

Physicochemical Properties

Molecular Weight:	554.29
ALogP:	2.0467
MLogP:	4.1
XLogP:	4.204
# Rotatable Bonds:	14
Polar Surface Area:	116.2
# H-Bond Aceptor:	8
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	40

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