NPASS Natural Product

Natural Product: NPC129165

Natural Product ID:	NPC129165
Common Name:	Alpha-Spinasterol
IUPAC Name:	(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms:	Alpha-Spinasterol
Molecular Formula:	C29H48O
Standard InCHIKey:	JZVFJDZBLUFKCA-FXIAWGAOSA-N
Standard InCHI:	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
Canonical SMILES:	CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)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
NPO10084	Equisetum hyemale	Species	Equisetaceae	Eukaryota	TCMID*
NPO11196	Impatiens balsamina	Species	Balsaminaceae	Eukaryota	TCMID*
NPO11196	Impatiens balsamina	Species	Balsaminaceae	Eukaryota	HerDing*
NPO12328	Ampelopsis japonica	Species	Vitaceae	Eukaryota	TCMSP*
NPO13645	Armoracia rusticana	Species	Brassicaceae	Eukaryota	UNPD*
NPO13694	Rhodococcus erythropolis	Species	Nocardiaceae	Bacteria	UNPD*
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	TCMID*
NPO14582	Spinacia oleracea	Species	Chenopodiaceae	Eukaryota	HerDing*
NPO15077	Achyranthes bidentata	Species	Amaranthaceae	Eukaryota	TCM_Taiwan*
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	3
Others	1

Activity Type	# Activity
Individual Protein	2
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	8.7	%	18926710
NPT2	Others	Unspecified		IC50	>	50000	nM	22264115
NPT270	Individual Protein	Nitric oxide synthase, inducible	Mus musculus	IC50	>	50000	nM	18926710
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	>	30000	nM	22264115

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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 NPC129165 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	96
0.1-0.2	850
0.2-0.3	3816
0.3-0.4	11513
0.4-0.5	5984
0.5-0.6	3914
0.6-0.7	3116
0.7-0.8	1152
0.8-0.85	230
0.85-0.9	135
0.9-0.95	67
0.95-1	16

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Similarity Score	Similarity Level	Natural Product ID
0.8533	High Similarity	NPC70982
0.8533	High Similarity	NPC66566
0.8533	High Similarity	NPC3403
0.8533	High Similarity	NPC34700
0.8533	High Similarity	NPC212879

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 NPC129165 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	134
0.1-0.2	1255
0.2-0.3	4172
0.3-0.4	2501
0.4-0.5	634
0.5-0.6	165
0.6-0.7	185
0.7-0.8	89
0.8-0.85	15
0.85-0.9	9
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6509	Remote Similarity	NPD5167	Approved
0.6512	Remote Similarity	NPD6114	Approved
0.6512	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD6118	Approved
0.6512	Remote Similarity	NPD6697	Approved

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Structure

CID129165 OpenBabel06191715482D 30 33 0 0 1 0 0 0 0 0999 V2000 -2.6329 5.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 6.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 5.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 3.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 2.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 3.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 3.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 5.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 2.9253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1753 4.7064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6895 -0.9755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6905 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 1.9503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5358 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8454 0.4877 0.0000 C 0 0 1 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 -2.5361 1.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5557 -1.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 4 1 1 0 0 0 20 25 1 0 0 0 0 21 7 1 6 0 0 0 22 28 1 6 0 0 0 23 30 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 6 0 0 0 26 29 1 6 0 0 0 27 28 1 6 0 0 0 28 5 1 6 0 0 0 29 6 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281331
ChEMBL	CHEMBL487783
ZINC

Physicochemical Properties

Molecular Weight:	412.37
ALogP:	1.2566
MLogP:	4.54
XLogP:	11.261
# Rotatable Bonds:	12
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	30

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