NPASS Natural Product

Natural Product: NPC253807

Natural Product ID:	NPC253807
Common Name:	(3S,6Ar,6Bs,8S,8As,12As,14Br)-8A-(Hydroxymethyl)-4,4,6A,6B,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-3,8-Diol
IUPAC Name:	(3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
Synonyms:
Molecular Formula:	C30H50O3
Standard InCHIKey:	YHGVYECWZWIVJC-GEXBJSHGSA-N
Standard InCHI:	InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21?,22?,23-,24-,27-,28+,29+,30+/m0/s1
Canonical SMILES:	OC[C@@]12CCC(C[C@H]2C2=CCC3[C@@]([C@@]2(C[C@@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)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	Reference
NPO28919	Calendula officinalis	Species	Asteraceae	Eukaryota	TCMID*
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	TCMID*
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
AC50	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		AC50	=	3138	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	=	4354	nM	PubChem BioAssay data set

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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 NPC253807 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	104
0.1-0.2	927
0.2-0.3	3650
0.3-0.4	10881
0.4-0.5	6866
0.5-0.6	3629
0.6-0.7	3290
0.7-0.8	1095
0.8-0.85	302
0.85-0.9	102
0.9-0.95	19
0.95-1	24

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Similarity Score	Similarity Level	Natural Product ID
0.8395	Intermediate Similarity	NPC113978
0.84	Intermediate Similarity	NPC164022
0.8415	Intermediate Similarity	NPC477578
0.8421	Intermediate Similarity	NPC192638
0.8421	Intermediate Similarity	NPC201048

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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 NPC253807 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	133
0.1-0.2	1383
0.2-0.3	4109
0.3-0.4	2450
0.4-0.5	644
0.5-0.6	212
0.6-0.7	185
0.7-0.8	39
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6195	Remote Similarity	NPD8378	Approved
0.6195	Remote Similarity	NPD8033	Approved
0.6195	Remote Similarity	NPD8296	Approved
0.6195	Remote Similarity	NPD8335	Approved
0.6195	Remote Similarity	NPD8380	Approved

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Structure

CID253807 OpenBabel06191716052D 33 37 0 0 1 0 0 0 0 0999 V2000 -3.6249 -0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1454 0.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 -1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -3.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5297 -1.4605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8432 -1.4605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3729 -2.9211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8432 1.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3729 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -1.9474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8432 -0.4868 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 -1.6865 0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5297 2.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -3.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 2.4342 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 6 28 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 24 1 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 6 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 1 0 0 0 24 30 1 1 0 0 0 24 33 1 0 0 0 0 27 5 1 1 0 0 0 28 29 1 6 0 0 0 29 7 1 6 0 0 0 30 18 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	23641100
ChEMBL	CHEMBL1706157
ZINC

Physicochemical Properties

Molecular Weight:	458.38
ALogP:	1.3478
MLogP:	4.43
XLogP:	8.336
# Rotatable Bonds:	11
Polar Surface Area:	60.69
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	33

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