NPASS Natural Product

Natural Product: NPC102156

Natural Product ID:	NPC102156
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H50O4
Standard InCHIKey:	ZHWDSUNHEWADAB-UJTCPHDRSA-N
Standard InCHI:	InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30-/m1/s1
Canonical SMILES:	O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)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	Isolation Part	Collection Location	Collection Time	Reference
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota				PMID[20939540]
NPO8087	Aglaia foveolata	Species	Meliaceae	Eukaryota	Stems			PMID[20939540]

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Biological Activity

Activity Type	# Activity
ED50	1
IC50	1

Activity Type	# Activity
Cell Line	1
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	ED50	>	0.01	nM	20939540
NPT721	Individual Protein	Nuclear factor NF-kappa-B p65 subunit	Homo sapiens	IC50	>	20000	nM	20939540

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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 NPC102156 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	195
0.1-0.2	1669
0.2-0.3	5423
0.3-0.4	11252
0.4-0.5	3798
0.5-0.6	5046
0.6-0.7	3053
0.7-0.8	399
0.8-0.85	36
0.85-0.9	13
0.9-0.95	4
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7416	Intermediate Similarity	NPC266651
0.7416	Intermediate Similarity	NPC473350
0.7419	Intermediate Similarity	NPC472237
0.7419	Intermediate Similarity	NPC256104
0.7419	Intermediate Similarity	NPC472231

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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 NPC102156 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	248
0.1-0.2	2806
0.2-0.3	3776
0.3-0.4	1446
0.4-0.5	430
0.5-0.6	315
0.6-0.7	116
0.7-0.8	20
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
0.5763	Remote Similarity	NPD8377	Approved
0.5769	Remote Similarity	NPD5210	Approved
0.5769	Remote Similarity	NPD7991	Discontinued
0.5769	Remote Similarity	NPD4629	Approved
0.5773	Remote Similarity	NPD5362	Discontinued

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Structure

CID102156 OpenBabel06191715442D 34 38 0 0 1 0 0 0 0 0999 V2000 -1.3537 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -1.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 6.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 5.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4605 4.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 4.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 4.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 1.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 2.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 5.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 3.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 3.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 4.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 2.1901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4535 1.8890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9116 4.6260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0678 3.1645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9624 -0.1524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0461 4.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 5.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 3.6517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3802 3.1645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2240 3.6517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1524 0.9624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0205 4.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 -1.0716 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 5.6234 5.0167 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 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 6 0 0 0 20 11 1 1 0 0 0 20 30 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 1 0 0 0 22 27 1 1 0 0 0 22 29 1 0 0 0 0 23 25 1 6 0 0 0 23 33 1 0 0 0 0 24 31 2 0 0 0 0 24 34 1 0 0 0 0 25 32 1 0 0 0 0 26 34 1 0 0 0 0 27 5 1 1 0 0 0 28 29 1 1 0 0 0 29 7 1 1 0 0 0 30 8 1 1 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53323547
ChEMBL	CHEMBL1651033
ZINC

Physicochemical Properties

Molecular Weight:	474.37
ALogP:	2.1099
MLogP:	4.32
XLogP:	8.508
# Rotatable Bonds:	11
Polar Surface Area:	55.76
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	34

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