NPASS Natural Product

Natural Product: NPC25648

Natural Product ID:	NPC25648
Common Name:	Multicaulin
IUPAC Name:	6-methoxy-1,2-dimethyl-7-propan-2-ylphenanthrene
Synonyms:	Multicaulin
Molecular Formula:	C20H22O
Standard InCHIKey:	QSZDTCGHFRXGFB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H22O/c1-12(2)18-10-15-7-9-16-14(4)13(3)6-8-17(16)19(15)11-20(18)21-5/h6-12H,1-5H3
Canonical SMILES:	COc1cc2c(cc1C(C)C)ccc1c2ccc(c1C)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
NPO21169	Salvia blepharochlaena	Species	Lamiaceae	Eukaryota	roots	PMID[11325249]
NPO29303	Salvia multicaulis	Species	Lamiaceae	Eukaryota		PMID[9428161]
NPO29303	Salvia multicaulis	Species	Lamiaceae	Eukaryota	Root	PMID[9428161]

Showing 1 to 3 of 3 entries

Previous1Next

Biological Activity

Activity Type	# Activity
MIC	5
Others	4

Activity Type	# Activity
Organism	9

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.2	ug/ml	9428161
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	>	7	mm	9428161
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC	=	1.4	ug/ml	9428161
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	IZ	>	7	mm	9428161
NPT174	Organism	Streptococcus	Streptococcus	MIC	=	0.2	ug/ml	9428161
NPT174	Organism	Streptococcus	Streptococcus	IZ	>	7	mm	9428161
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	0.7	ug/ml	9428161
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	>	7	mm	9428161
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	5.6	ug/ml	9428161

Showing 1 to 9 of 9 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 NPC25648 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	397
0.1-0.2	1458
0.2-0.3	2575
0.3-0.4	8430
0.4-0.5	4645
0.5-0.6	4674
0.6-0.7	6844
0.7-0.8	1701
0.8-0.85	138
0.85-0.9	23
0.9-0.95	4
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7907	Intermediate Similarity	NPC96719
0.7917	Intermediate Similarity	NPC249270
0.792	Intermediate Similarity	NPC188997
0.792	Intermediate Similarity	NPC473464
0.792	Intermediate Similarity	NPC476332

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 NPC25648 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	403
0.1-0.2	1048
0.2-0.3	922
0.3-0.4	2710
0.4-0.5	2049
0.5-0.6	1215
0.6-0.7	632
0.7-0.8	165
0.8-0.85	16
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6967	Remote Similarity	NPD968	Approved
0.697	Remote Similarity	NPD2981	Phase 2
0.697	Remote Similarity	NPD1608	Approved
0.6972	Remote Similarity	NPD4664	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD2486	Discontinued

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID25648 OpenBabel06191715352D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 0.8660 0.5000 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 3.4641 3.0000 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 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	467782
ChEMBL	CHEMBL459187
ZINC

Physicochemical Properties

Molecular Weight:	278.17
ALogP:	1.8051
MLogP:	3.55
XLogP:	8.15
# Rotatable Bonds:	7
Polar Surface Area:	9.23
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

Download Data

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