NPASS Natural Product

Natural Product: NPC160105

Natural Product ID:	NPC160105
Common Name:	Segetalin B
IUPAC Name:	(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Synonyms:
Molecular Formula:	C24H32N6O5
Standard InCHIKey:	VBQDUSUKSGAFMN-OACKDKIBSA-N
Standard InCHI:	InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1
Canonical SMILES:	OC1=N[C@@H](C(C)C)C(=N[C@@H](C)C(=N[C@H](C(=N[C@H](C(=NC1)O)C)O)Cc1c[nH]c2c1cccc2)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16199	Vaccariae semen	NA	NA	NA	TCMSP*
NPO30164	Vaccaria segetalis	Species	Caryophyllaceae	Eukaryota	TCM_Taiwan*
NPO6752	Melandryum firmum	NA	NA	NA	TM-MC*
NPO829	Vaccaria hispanica	Species	Caryophyllaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	56.3	ug	9157189

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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 NPC160105 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	263
0.1-0.2	1590
0.2-0.3	11962
0.3-0.4	11868
0.4-0.5	2230
0.5-0.6	1349
0.6-0.7	966
0.7-0.8	480
0.8-0.85	103
0.85-0.9	51
0.9-0.95	24
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7923	Intermediate Similarity	NPC252338
0.7939	Intermediate Similarity	NPC216643
0.7943	Intermediate Similarity	NPC472294
0.795	Intermediate Similarity	NPC469811
0.795	Intermediate Similarity	NPC179787

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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 NPC160105 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	182
0.1-0.2	481
0.2-0.3	1023
0.3-0.4	1387
0.4-0.5	2662
0.5-0.6	2016
0.6-0.7	1078
0.7-0.8	279
0.8-0.85	34
0.85-0.9	16
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7296	Intermediate Similarity	NPD3330	Phase 1
0.7302	Intermediate Similarity	NPD7000	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD6999	Discontinued
0.7303	Intermediate Similarity	NPD2380	Approved
0.7303	Intermediate Similarity	NPD2381	Approved

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Structure

CID160105 OpenBabel06191715532D 35 37 0 0 1 0 0 0 0 0999 V2000 -3.3142 0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 -0.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 4.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 2.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4265 1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 3.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 3.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 3.8705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8665 -0.4995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1695 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 2.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 1.6703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0749 2.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 0.3589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0860 3.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 2.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 3.4313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 3.1659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 2.9574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 1.3387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 2.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4927 4.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -0.4991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 3.3175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -1.2878 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 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 15 1 0 0 0 0 10 15 2 0 0 0 0 10 25 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 13 3 1 6 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 14 4 1 6 0 0 0 14 22 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 18 9 1 6 0 0 0 18 23 1 0 0 0 0 18 29 1 0 0 0 0 19 30 2 3 0 0 0 19 31 1 0 0 0 0 20 12 1 6 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 26 2 3 0 0 0 21 32 1 0 0 0 0 22 29 2 3 0 0 0 22 33 1 0 0 0 0 23 27 2 3 0 0 0 23 34 1 0 0 0 0 24 28 2 3 0 0 0 24 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10345235
ChEMBL	CHEMBL386632
ZINC

Physicochemical Properties

Molecular Weight:	484.24
ALogP:	-0.9207
MLogP:	2.89
XLogP:	1.275
# Rotatable Bonds:	12
Polar Surface Area:	178.74
# H-Bond Aceptor:	11
# H-Bond Donor:	6
# Rings:	3
# Heavy Atoms:	35

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