ITCMDBv1
IngredientID 26453

Microtoenin a

C47H66N8O9

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 3Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26453
Core Entity Id
32591
Source Entity Count
1
Preferred Name
Microtoenin a
Name En
Pubchem Id
11400307
Smiles Canonical
CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC(C)C)C(C)C)CC5=CC=CC=C5
Molecular Formula
C47H66N8O9
Molecular Weight
887.0920
Inchikey
MSXJTSHWDIEUFD-ZAMDTIOZSA-N
Inchi
InChI=1S/C47H66N8O9/c1-26(2)23-33-41(58)51-35(25-31-17-19-32(56)20-18-31)47(64)55-22-12-15-36(55)42(59)52-38(27(3)4)44(61)48-29(7)40(57)50-34(24-30-13-9-8-10-14-30)46(63)54-21-11-16-37(54)43(60)53-39(28(5)6)45(62)49-33/h8-10,13-14,17-20,26-29,33-39,56H,11-12,15-16,21-25H2,1-7H3,(H,48,61)(H,49,62)(H,50,57)(H,51,58)(H,52,59)(H,53,60)/t29-,33-,34-,35-,36-,37-,38-,39-/m0/s1
Isomeric Smiles
C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC(C)C)C(C)C)CC5=CC=CC=C5
Cas Id
Ob Score
Mol Logp
1.4598
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
8
Drug Likeness
0.2030
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Microtoenin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Microtoenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Microtoenin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
microtoenin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,6S,9S,12S,18S,21S,24S,27S)-3-benzyl-18-((4-hydroxyphenyl)methyl)-6-methyl-21-(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,16,19,22,25-octazatricyclo(25.3.0.012,16)triacontane-2,5,8,11,17,20,23,26-octone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S,9S,12S,18S,21S,24S,27S)-3-benzyl-18-((4-hydroxyphenyl)methyl)-6-methyl-21-(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,16,19,22,25-octazatricyclo(25.3.0.012,16)triacontane-2,5,8,11,17,20,23,26-octone
Role
alias
Source
HERB_v2
Preferred
No
Name
721395-31-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
721395-31-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452942
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452942
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,6S,9S,12S,18S,21S,24S,27S)-3-benzyl-18-((4-hydroxyphenyl)methyl)-6-methyl-21-(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,16,19,22,25-octazatricyclo(25.3.0.012,16)triacontane-2,5,8,11,17,20,23,26-octone721395-31-9CHEMBL452942

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035517
Npass
NPC202198
Tcmid
14839
Pub Chem
11400307
Tcmbank
TCMBANKIN037786
Etcm Ingredient
Microtoenin A
Itcmdb Generated
ITX-INGREDIENT-8A858EB97A2E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C47H66N8O9/c1-26(2)23-33-41(58)51-35(25-31-17-19-32(56)20-18-31)47(64)55-22-12-15-36(55)42(59)52-38(27(3)4)44(61)48-29(7)40(57)50-34(24-30-13-9-8-10-14-30)46(63)54-21-11-16-37(54)43(60)53-39(28(5)6)45(62)49-33/h8-10,13-14,17-20,26-29,33-39,56H,11-12,15-16,21-25H2,1-7H3,(H,48,61)(H,49,62)(H,50,57)(H,51,58)(H,52,59)(H,53,60)/t29-,33-,34-,35-,36-,37-,38-,39-/m0/s1
Mol Wt
887.0919999999999
Smiles
CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC(C)C)C(C)C)CC5=CC=CC=C5
Mol Log P
1.459800000000003
In Ch Ikey
MSXJTSHWDIEUFD-ZAMDTIOZSA-N
Mol2 Path
/TCM_database/2007_3d_all/14847.mol2
Reference
4752
Num Hdonors
7
Drug Likeness
0.203
Num Hacceptors
9
Isomeric Smiles
C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC(C)C)C(C)C)CC5=CC=CC=C5
Canonical Smiles
CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC(C)C)C(C)C)CC5=CC=CC=C5
Herb Alias Names
(3S,6S,9S,12S,18S,21S,24S,27S)-3-benzyl-18-((4-hydroxyphenyl)methyl)-6-methyl-21-(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,16,19,22,25-octazatricyclo(25.3.0.012,16)triacontane-2,5,8,11,17,20,23,26-octone(3S,6S,9S,12S,18S,21S,24S,27S)-3-benzyl-18-[(4-hydroxyphenyl)methyl]-6-methyl-21-(2-methylpropyl)-9,24-di(propan-2-yl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octoneCHEMBL452942721395-31-9
Molecular Weight
886.500
Molecular Weight
887.1 g/mol
Molecular Formula
C47H66N8O9
Molecular Formula
C47H66N8O9
Molecular Formula
C47H66N8O9
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.721
Quantitative Estimate Of Drug Likeness（Qed）
0.203