NPASS Natural Product

Natural Product: NPC138374

Natural Product ID:	NPC138374
Common Name:	3-Epi-Taraxerol
IUPAC Name:	(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
Synonyms:	3-Epi-Taraxerol
Molecular Formula:	C30H50O
Standard InCHIKey:	GGGUGZHBAOMSFJ-VONAQYPGSA-N
Standard InCHI:	InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24+,27-,28-,29-,30+/m0/s1
Canonical SMILES:	O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)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	Reference
NPO10098	Glycosmis pseudoracemosa	Species	Rutaceae	Eukaryota	UNPD*
NPO1034	Ophiorrhiza liukiuensis	Species	Rubiaceae	Eukaryota	UNPD*
NPO11064	Haemanthus toxicarius	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO1109	Corydalis persica	Species	Papaveraceae	Eukaryota	UNPD*
NPO11430	Inula grantioides	Species	Asteraceae	Eukaryota	UNPD*
NPO118	Ustilago maydis	Species	Ustilaginaceae	Eukaryota	UNPD*
NPO12487	Juniperus horizontalis	Species	Cupressaceae	Eukaryota	UNPD*
NPO13278	Strychnos spinosa	Species	Loganiaceae	Eukaryota	UNPD*
NPO13647	Calcarisporium thermophilum	Species	NA	Eukaryota	UNPD*
NPO13848	Amomum daniellii	Species	Zingiberaceae	Eukaryota	UNPD*

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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
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	24.4	ug/ml	15165160

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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 NPC138374 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	114
0.1-0.2	1051
0.2-0.3	4200
0.3-0.4	11929
0.4-0.5	5708
0.5-0.6	3783
0.6-0.7	2852
0.7-0.8	897
0.8-0.85	245
0.85-0.9	74
0.9-0.95	13
0.95-1	23

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Similarity Score	Similarity Level	Natural Product ID
0.8289	Intermediate Similarity	NPC477925
0.8289	Intermediate Similarity	NPC278091
0.8289	Intermediate Similarity	NPC73875
0.8289	Intermediate Similarity	NPC86305
0.8289	Intermediate Similarity	NPC93662

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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 NPC138374 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	150
0.1-0.2	1598
0.2-0.3	4219
0.3-0.4	2284
0.4-0.5	501
0.5-0.6	203
0.6-0.7	167
0.7-0.8	33
0.8-0.85	5
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6022	Remote Similarity	NPD4694	Approved
0.6022	Remote Similarity	NPD5690	Phase 2
0.6024	Remote Similarity	NPD3698	Phase 2
0.6038	Remote Similarity	NPD5135	Approved
0.6038	Remote Similarity	NPD5247	Approved

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Structure

CID138374 OpenBabel06191715492D 31 35 0 0 1 0 0 0 0 0999 V2000 4.4890 5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 5.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 1.7321 3.0000 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 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 3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 9 13 1 0 0 0 0 9 21 2 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 28 1 1 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 28 1 1 0 0 0 22 29 1 0 0 0 0 23 27 1 6 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 6 0 0 0 27 5 1 1 0 0 0 28 6 1 1 0 0 0 29 7 1 1 0 0 0 30 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	12443227
ChEMBL	CHEMBL470462
ZINC

Physicochemical Properties

Molecular Weight:	426.39
ALogP:	3.4636
MLogP:	4.65
XLogP:	11.352
# Rotatable Bonds:	9
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	31

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