NPASS Natural Product

Natural Product: NPC110923

Natural Product ID:	NPC110923
Common Name:	Isomangiferolic Acid
IUPAC Name:
Synonyms:	Isomangiferolic Acid
Molecular Formula:	C30H48O3
Standard InCHIKey:	CYHOTEDWAOHQLA-AKGXXHIGSA-N
Standard InCHI:	InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1
Canonical SMILES:	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)CC/C=C(/C(=O)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO1245	Eunicella cavolinii	Species	Gorgoniidae	Eukaryota	UNPD*
NPO13818	Narcissus concolor	Species	Amaryllidaceae	Eukaryota	UNPD*
NPO25981	Crinipellis scabella	Species	Marasmiaceae	Eukaryota	UNPD*
NPO26192	Cordylanthus kingii	Species	Orobanchaceae	Eukaryota	UNPD*
NPO27269	Annona impressivenia	Species	Annonaceae	Eukaryota	UNPD*
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota	UNPD*
NPO28746	Cynoglossum zeylanicum	Species	Boraginaceae	Eukaryota	TCMID*
NPO28784	Alseodaphne corneri	Species	Lauraceae	Eukaryota	UNPD*
NPO28805	Thymus piperella	Species	Lamiaceae	Eukaryota	UNPD*
NPO28824	Forsteronia refracta	Species	Apocynaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT461	Cell Line	PANC-1	Homo sapiens	CD100	=	0.025	nM	19572611

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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 NPC110923 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	118
0.1-0.2	694
0.2-0.3	3066
0.3-0.4	7793
0.4-0.5	8470
0.5-0.6	4417
0.6-0.7	3906
0.7-0.8	2186
0.8-0.85	204
0.85-0.9	22
0.9-0.95	6
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.8022	Intermediate Similarity	NPC470574
0.8022	Intermediate Similarity	NPC474013
0.8023	Intermediate Similarity	NPC470749
0.8023	Intermediate Similarity	NPC247325
0.8023	Intermediate Similarity	NPC244488

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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 NPC110923 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	133
0.1-0.2	1114
0.2-0.3	3776
0.3-0.4	2799
0.4-0.5	808
0.5-0.6	197
0.6-0.7	212
0.7-0.8	115
0.8-0.85	7
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
0.6752	Remote Similarity	NPD7503	Approved
0.6757	Remote Similarity	NPD5249	Phase 3
0.6757	Remote Similarity	NPD4634	Approved
0.6757	Remote Similarity	NPD5247	Approved
0.6757	Remote Similarity	NPD5169	Approved

Showing 1 to 5 of 200 entries

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Structure

CID110923 OpenBabel06191715462D 33 37 0 0 1 0 0 0 0 0999 V2000 1.8862 -3.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -5.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 -1.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -3.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 -2.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -3.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 1.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -2.4401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0522 -4.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -1.4642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8465 1.4652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8460 0.4887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5376 1.4647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0069 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 -0.9759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6922 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8463 0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4038 1.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3088 -5.8325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6598 -4.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 1 1 1 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 21 27 1 6 0 0 0 22 26 1 0 0 0 0 22 29 1 6 0 0 0 23 28 1 1 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 1 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 27 28 1 6 0 0 0 28 6 1 1 0 0 0 29 30 1 1 0 0 0 30 17 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	14034468
ChEMBL	CHEMBL558710
ZINC

Physicochemical Properties

Molecular Weight:	456.36
ALogP:	2.4158
MLogP:	4.43
XLogP:	10.466
# Rotatable Bonds:	13
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	33

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