NPASS Natural Product

Natural Product: NPC120098

Natural Product ID:	NPC120098
Common Name:	28-Norurs-12-En-3Beta-Ol
IUPAC Name:	(3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol
Synonyms:
Molecular Formula:	C29H48O
Standard InCHIKey:	PGJJEFIRPZZQMS-CJKXXWDTSA-N
Standard InCHI:	InChI=1S/C29H48O/c1-18-8-9-20-12-16-28(6)21(25(20)19(18)2)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-,29-/m1/s1
Canonical SMILES:	C[C@@H]1CC[C@H]2[C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O
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
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	Leaves	Niigata City, Niigata Province, Japan	2000-NOV	PMID[15730243]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota				UNPD*
NPO1071	Parerythropodium fulvum	NA	NA	NA				UNPD*
NPO1308	Veronica pectinata	Species	Plantaginaceae	Eukaryota				UNPD*
NPO13325	Plantago lanceolata	Species	Plantaginaceae	Eukaryota				UNPD*
NPO15583	Tripodanthus acutifolius	Species	Loranthaceae	Eukaryota				UNPD*
NPO1607	Croton rhamnifolius	Species	Euphorbiaceae	Eukaryota				UNPD*
NPO20132	Scutellaria seleriana	Species	Lamiaceae	Eukaryota				UNPD*
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota				UNPD*
NPO2361	Aconitum brevicalcaratum	Species	Ranunculaceae	Eukaryota				UNPD*

Showing 1 to 10 of 31 entries

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1475	Cell Line	WI-38 VA13	Homo sapiens	IC50	=	121000	nM	15730243
NPT2	Others	Unspecified		IC50	=	65000	nM	15730243

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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 NPC120098 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	113
0.1-0.2	978
0.2-0.3	3989
0.3-0.4	11564
0.4-0.5	6161
0.5-0.6	3744
0.6-0.7	2960
0.7-0.8	958
0.8-0.85	274
0.85-0.9	110
0.9-0.95	13
0.95-1	25

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Similarity Score	Similarity Level	Natural Product ID
0.8421	Intermediate Similarity	NPC14112
0.8421	Intermediate Similarity	NPC321016
0.8421	Intermediate Similarity	NPC113733
0.8421	Intermediate Similarity	NPC470362
0.8421	Intermediate Similarity	NPC265588

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 NPC120098 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	1459
0.2-0.3	4172
0.3-0.4	2372
0.4-0.5	589
0.5-0.6	201
0.6-0.7	180
0.7-0.8	34
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6091	Remote Similarity	NPD7115	Discovery
0.6091	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6105	Remote Similarity	NPD6101	Approved
0.6129	Remote Similarity	NPD4694	Approved

Showing 1 to 5 of 200 entries

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Structure

CID120098 OpenBabel06191715472D 30 34 0 0 1 0 0 0 0 0999 V2000 -5.0477 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -2.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 0.4857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3651 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5238 1.4571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6826 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -0.9714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5238 -2.4286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5238 0.4857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5238 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -1.4571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8413 0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3651 -2.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 10 11 1 0 0 0 0 10 21 2 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 24 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 1 1 6 0 0 0 18 19 1 0 0 0 0 19 2 1 1 0 0 0 19 25 1 0 0 0 0 20 9 1 6 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 23 27 1 1 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 1 0 0 0 25 21 1 6 0 0 0 27 5 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44583863
ChEMBL	CHEMBL498255
ZINC

Physicochemical Properties

Molecular Weight:	412.37
ALogP:	2.0443
MLogP:	4.54
XLogP:	10.842
# Rotatable Bonds:	8
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	30

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