NPASS Natural Product

Natural Product: NPC10057

Natural Product ID:	NPC10057
Common Name:	Camaldulin
IUPAC Name:
Synonyms:	camaldulin
Molecular Formula:	C31H46O4
Standard InCHIKey:	NHMPNUDNVZLPNC-JBWBDZCFSA-N
Standard InCHI:	InChI=1S/C31H46O4/c1-19-8-14-30-17-16-29(7)28(6)13-9-21-26(3,4)23(34-18-32)11-12-27(21,5)22(28)10-15-31(29,35-25(30)33)24(30)20(19)2/h10,15,18-24H,8-9,11-14,16-17H2,1-7H3/t19-,20+,21+,22-,23+,24-,27+,28-,29+,30+,31+/m1/s1
Canonical SMILES:	O=CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@H](C)CC1)C(=O)O2)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
NPO32779.1	Eucalyptus camaldulensis	Under-species	Myrtaceae	Eukaryota	Leaves			PMID[11000033]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Tissue	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1268	Tissue	Jejunum	Oryctolagus cuniculus	Ratio	=	3.47		10346943
NPT1268	Tissue	Jejunum	Oryctolagus cuniculus	Ratio	=	2.03		22037378

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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 NPC10057 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	146
0.1-0.2	847
0.2-0.3	2849
0.3-0.4	6645
0.4-0.5	9663
0.5-0.6	4540
0.6-0.7	4612
0.7-0.8	1464
0.8-0.85	109
0.85-0.9	10
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.787	Intermediate Similarity	NPC194951
0.787	Intermediate Similarity	NPC12046
0.7872	Intermediate Similarity	NPC312660
0.7872	Intermediate Similarity	NPC139566
0.7879	Intermediate Similarity	NPC38830

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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 NPC10057 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	160
0.1-0.2	1209
0.2-0.3	3679
0.3-0.4	2613
0.4-0.5	978
0.5-0.6	275
0.6-0.7	206
0.7-0.8	37
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
0.6154	Remote Similarity	NPD4729	Approved
0.6154	Remote Similarity	NPD4197	Approved
0.6154	Remote Similarity	NPD4730	Approved
0.6176	Remote Similarity	NPD5369	Approved
0.6182	Remote Similarity	NPD5654	Approved

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Structure

NPC10057 OpenBabel07101718322D 35 40 0 0 1 0 0 0 0 0999 V2000 -2.4575 3.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 3.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 -2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 -0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 -1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 -0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 2.5286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1531 2.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9605 -0.8043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3369 0.2759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2077 -0.8043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8299 1.3890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 -1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -0.0842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7133 -0.0842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0896 0.2759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4878 0.6359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0896 0.9960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8058 -1.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -1.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 -1.3043 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 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 15 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 32 2 0 0 0 0 18 34 1 0 0 0 0 19 1 1 1 0 0 0 19 20 1 0 0 0 0 20 2 1 6 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 6 0 0 0 22 27 1 6 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 34 1 6 0 0 0 24 30 1 1 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 25 33 2 0 0 0 0 25 35 1 0 0 0 0 27 5 1 6 0 0 0 28 29 1 1 0 0 0 29 31 1 6 0 0 0 30 14 1 6 0 0 0 31 15 1 6 0 0 0 31 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10767151
ChEMBL	CHEMBL485988
ZINC

Physicochemical Properties

Molecular Weight:	482.34
ALogP:	1.7811
MLogP:	4.43
XLogP:	8.388
# Rotatable Bonds:	9
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	35

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