Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 5Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26455
- Core Entity Id
- 32594
- Source Entity Count
- 1
- Preferred Name
- Microtoenin c
- Name En
- Pubchem Id
- 44559533
- Smiles Canonical
- CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N1)CC5=CC=C(C=C5)O)CC(=O)N)CC6=CC=CC=C6)CC(C)C
- Molecular Formula
- C49H67N9O10
- Molecular Weight
- 942.1280
- Inchikey
- VNONERHYIDZCSK-UOLIYBITSA-N
- Inchi
- InChI=1S/C49H67N9O10/c1-5-29(4)41-49(68)58-23-11-15-38(58)45(64)54-35(24-28(2)3)47(66)56-21-9-14-37(56)44(63)52-33(25-30-12-7-6-8-13-30)42(61)51-34(27-40(50)60)43(62)53-36(26-31-17-19-32(59)20-18-31)48(67)57-22-10-16-39(57)46(65)55-41/h6-8,12-13,17-20,28-29,33-39,41,59H,5,9-11,14-16,21-27H2,1-4H3,(H2,50,60)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,55,65)/t29-,33+,34+,35+,36+,37+,38+,39+,41+/m1/s1
- Isomeric Smiles
- CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)CC5=CC=C(C=C5)O)CC(=O)N)CC6=CC=CC=C6)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.5556
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Microtoenin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Microtoenin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Microtoenin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
microtoenin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-((3S,6S,12S,15S,21S,24S,27S,30S)-27-benzyl-12-((2R)-butan-2-yl)-21-((4-hydroxyphenyl)methyl)-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo(28.3.0.06,10.015,19)tritriacontan-24-yl)acetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((3S,6S,12S,15S,21S,24S,27S,30S)-27-benzyl-12-((2R)-butan-2-yl)-21-((4-hydroxyphenyl)methyl)-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo(28.3.0.06,10.015,19)tritriacontan-24-yl)acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
721395-34-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
721395-34-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL503127
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503127
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-((3S,6S,12S,15S,21S,24S,27S,30S)-27-benzyl-12-((2R)-butan-2-yl)-21-((4-hydroxyphenyl)methyl)-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo(28.3.0.06,10.015,19)tritriacontan-24-yl)acetamide721395-34-2CHEMBL503127
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035519
Npass
NPC241794
Tcmid
14841
Pub Chem
44559533
Tcmbank
TCMBANKIN042201
Etcm Ingredient
Microtoenin C
Itcmdb Generated
ITX-INGREDIENT-05FE13305D0F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C49H67N9O10/c1-5-29(4)41-49(68)58-23-11-15-38(58)45(64)54-35(24-28(2)3)47(66)56-21-9-14-37(56)44(63)52-33(25-30-12-7-6-8-13-30)42(61)51-34(27-40(50)60)43(62)53-36(26-31-17-19-32(59)20-18-31)48(67)57-22-10-16-39(57)46(65)55-41/h6-8,12-13,17-20,28-29,33-39,41,59H,5,9-11,14-16,21-27H2,1-4H3,(H2,50,60)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,55,65)/t29-,33+,34+,35+,36+,37+,38+,39+,41+/m1/s1
Mol Wt
942.1279999999996
Smiles
CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N1)CC5=CC=C(C=C5)O)CC(=O)N)CC6=CC=CC=C6)CC(C)C
Mol Log P
0.5556000000000032
In Ch Ikey
VNONERHYIDZCSK-UOLIYBITSA-N
Mol2 Path
/TCM_database/2007_3d_all/14849.mol2
Reference
4752
Num Hdonors
7
Drug Likeness
0.174
Num Hacceptors
10
Isomeric Smiles
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)CC5=CC=C(C=C5)O)CC(=O)N)CC6=CC=CC=C6)CC(C)C
Canonical Smiles
CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N1)CC5=CC=C(C=C5)O)CC(=O)N)CC6=CC=CC=C6)CC(C)C
Herb Alias Names
2-((3S,6S,12S,15S,21S,24S,27S,30S)-27-benzyl-12-((2R)-butan-2-yl)-21-((4-hydroxyphenyl)methyl)-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo(28.3.0.06,10.015,19)tritriacontan-24-yl)acetamide2-[(3S,6S,12S,15S,21S,24S,27S,30S)-27-benzyl-12-[(2R)-butan-2-yl]-21-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontan-24-yl]acetamideCHEMBL503127721395-34-2
Molecular Weight
941.500
Molecular Weight
942.1 g/mol
Molecular Formula
C49H67N9O10
Molecular Formula
C49H67N9O10
Molecular Formula
C49H67N9O10
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.174