NPASS Natural Product

Natural Product: NPC164598

Natural Product ID:	NPC164598
Common Name:	n.a.
IUPAC Name:
Synonyms:	1Beta,2Alpha-Epoxytagitinin C
Molecular Formula:	C19H24O7
Standard InCHIKey:	RRILSSWTIAVLMG-OZUMSVRBSA-N
Standard InCHI:	InChI=1S/C19H24O7/c1-8(2)17(21)25-12-7-19(5,23)16-15(26-16)14(20)9(3)6-11-13(12)10(4)18(22)24-11/h6,8,11-13,15-16,23H,4,7H2,1-3,5H3/b9-6-/t11-,12-,13+,15+,16-,19-/m1/s1
Canonical SMILES:	O=C(C(C)C)O[C@@H]1C[C@@](C)(O)[C@@H]2O[C@H]2C(=O)/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C
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
NPO19764	Tithonia diversifolia	Species	Asteraceae	Eukaryota				PMID[11975495]
NPO19764	Tithonia diversifolia	Species	Asteraceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	2
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	<	10	ug/ml	11975495
NPT1851	Cell Line	Col2	Homo sapiens	IC50	=	1.7	ug/ml	11975495
NPT2	Others	Unspecified		IC50	=	44.4	ug/ml	11975495

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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 NPC164598 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	143
0.1-0.2	869
0.2-0.3	2926
0.3-0.4	5382
0.4-0.5	10988
0.5-0.6	6119
0.6-0.7	3208
0.7-0.8	1031
0.8-0.85	140
0.85-0.9	72
0.9-0.95	10
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8021	Intermediate Similarity	NPC469483
0.8021	Intermediate Similarity	NPC261721
0.8036	Intermediate Similarity	NPC477092
0.8037	Intermediate Similarity	NPC42662
0.8037	Intermediate Similarity	NPC477102

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 NPC164598 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	157
0.1-0.2	1509
0.2-0.3	3558
0.3-0.4	2564
0.4-0.5	883
0.5-0.6	347
0.6-0.7	128
0.7-0.8	11
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5729	Remote Similarity	NPD2664	Clinical (unspecified phase)
0.5736	Remote Similarity	NPD8294	Approved
0.5736	Remote Similarity	NPD8377	Approved
0.5736	Remote Similarity	NPD7299	Clinical (unspecified phase)
0.5739	Remote Similarity	NPD6356	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID164598 OpenBabel06191715532D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.9401 -3.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 -4.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -2.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -3.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 -2.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4410 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0287 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3578 -3.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -2.1180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0287 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -4.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 -3.1126 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 -0.9511 -2.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 6 1 1 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 6 0 0 0 13 10 1 6 0 0 0 14 20 2 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 6 0 0 0 16 26 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 5 1 6 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566960
ChEMBL	CHEMBL516873
ZINC

Physicochemical Properties

Molecular Weight:	364.15
ALogP:	0.8958
MLogP:	2.78
XLogP:	0.656
# Rotatable Bonds:	8
Polar Surface Area:	102.43
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	26

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