NPASS Natural Product

Natural Product: NPC228059

Natural Product ID:	NPC228059
Common Name:	Cimigenol
IUPAC Name:
Synonyms:	Cimigenol
Molecular Formula:	C30H48O5
Standard InCHIKey:	CNBHUROFMYCHGI-ZOJSNPSCSA-N
Standard InCHI:	InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
Canonical SMILES:	C[C@@H]1C[C@@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@@H]2C(O)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO15373	Actaea dahurica	Species	Ranunculaceae	Eukaryota		TM-MC*
NPO15890	Actaea cimicifuga	Species	Ranunculaceae	Eukaryota		TM-MC*
NPO2727	Actaea simplex	Species	Ranunculaceae	Eukaryota		TM-MC*
NPO389	Actaea heracleifolia	Species	Ranunculaceae	Eukaryota		TM-MC*
NPO525	Actaea racemosa	Species	Ranunculaceae	Eukaryota	Rhizomes	PMID[21082802]

Showing 1 to 5 of 5 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	104	%	21082802

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC228059 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	252
0.1-0.2	2487
0.2-0.3	7157
0.3-0.4	10400
0.4-0.5	4205
0.5-0.6	3645
0.6-0.7	1902
0.7-0.8	621
0.8-0.85	112
0.85-0.9	93
0.9-0.95	15
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8105	Intermediate Similarity	NPC296936
0.8111	Intermediate Similarity	NPC155531
0.8111	Intermediate Similarity	NPC215968
0.8118	Intermediate Similarity	NPC476233
0.8118	Intermediate Similarity	NPC185915

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC228059 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	292
0.1-0.2	3662
0.2-0.3	3565
0.3-0.4	994
0.4-0.5	340
0.5-0.6	232
0.6-0.7	68
0.7-0.8	6
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5603	Remote Similarity	NPD5697	Approved
0.5603	Remote Similarity	NPD5701	Approved
0.5603	Remote Similarity	NPD7646	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD7625	Phase 1
0.5612	Remote Similarity	NPD6933	Approved

Showing 1 to 5 of 135 entries

Previous1 2 3 4 5…27Next

Structure

CID228059 OpenBabel06191716022D 35 41 0 0 1 0 0 0 0 0999 V2000 2.6078 2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -3.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -2.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 -1.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 -0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1583 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 1.4896 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0013 1.4881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1589 -2.4801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4385 -1.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8778 -2.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7178 0.4975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4302 0.7437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8594 -0.9917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0185 -2.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 0.0012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5783 -0.9912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1586 -1.4870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2984 -0.9907 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8591 0.0008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7478 -2.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -1.7021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 1.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 0.4960 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 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 14 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 1 1 1 0 0 0 16 21 1 0 0 0 0 17 14 1 6 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 6 0 0 0 19 27 1 1 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 6 0 0 0 21 26 1 6 0 0 0 21 30 1 0 0 0 0 22 25 1 6 0 0 0 22 35 1 0 0 0 0 23 27 1 1 0 0 0 23 30 1 0 0 0 0 23 32 1 0 0 0 0 25 33 1 0 0 0 0 26 27 1 6 0 0 0 27 7 1 1 0 0 0 28 29 1 1 0 0 0 29 13 1 1 0 0 0 30 34 1 6 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	20054872
ChEMBL	CHEMBL1651287
ZINC

Physicochemical Properties

Molecular Weight:	488.35
ALogP:	0.4019
MLogP:	4.21
XLogP:	6.252
# Rotatable Bonds:	11
Polar Surface Area:	79.15
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	7
# Heavy Atoms:	35

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs