Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 8Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26454
- Core Entity Id
- 32592
- Source Entity Count
- 1
- Preferred Name
- Microtoenin b
- Name En
- Pubchem Id
- 11434381
- Smiles Canonical
- CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
- Molecular Formula
- C45H56N8O8
- Molecular Weight
- 836.9910
- Inchikey
- OQEDQPROIDLGAM-SRZLETEKSA-N
- Inchi
- InChI=1S/C45H56N8O8/c1-27(2)38-44(60)51-34(24-31-17-10-6-11-18-31)42(58)50-33(23-30-15-8-5-9-16-30)41(57)48-29(4)40(56)47-28(3)39(55)46-26-37(54)49-35(25-32-19-12-7-13-20-32)45(61)53-22-14-21-36(53)43(59)52-38/h5-13,15-20,27-29,33-36,38H,14,21-26H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,54)(H,50,58)(H,51,60)(H,52,59)/t28-,29-,33-,34-,35-,36-,38-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)NCC(=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)N[C@H](C(=O)N1)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 0.4399
- Num H Donors
- 7
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Microtoenin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Microtoenin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Microtoenin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
microtoenin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,9S,12S,15S,18S,21S,24S)-3,15,18-tribenzyl-9,12-dimethyl-21-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,9S,12S,15S,18S,21S,24S)-3,15,18-tribenzyl-9,12-dimethyl-21-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone
Role
alias
Source
itcmdb_public
Preferred
No
Name
721395-33-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
721395-33-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502053
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502053
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,9S,12S,15S,18S,21S,24S)-3,15,18-tribenzyl-9,12-dimethyl-21-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone721395-33-1CHEMBL502053
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035518
Npass
NPC255447
Tcmid
14840
Pub Chem
11434381
Tcmbank
TCMBANKIN043386
Etcm Ingredient
Microtoenin B
Itcmdb Generated
ITX-INGREDIENT-041110C2400C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H56N8O8/c1-27(2)38-44(60)51-34(24-31-17-10-6-11-18-31)42(58)50-33(23-30-15-8-5-9-16-30)41(57)48-29(4)40(56)47-28(3)39(55)46-26-37(54)49-35(25-32-19-12-7-13-20-32)45(61)53-22-14-21-36(53)43(59)52-38/h5-13,15-20,27-29,33-36,38H,14,21-26H2,1-4H3,(H,46,55)(H,47,56)(H,48,57)(H,49,54)(H,50,58)(H,51,60)(H,52,59)/t28-,29-,33-,34-,35-,36-,38-/m0/s1
Mol Wt
836.9909999999999
Smiles
CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
Mol Log P
0.439899999999998
In Ch Ikey
OQEDQPROIDLGAM-SRZLETEKSA-N
Mol2 Path
/TCM_database/2007_3d_all/14848.mol2
Reference
4752
Num Hdonors
7
Drug Likeness
0.177
Num Hacceptors
8
Isomeric Smiles
C[C@H]1C(=O)NCC(=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)N[C@H](C(=O)N1)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
Canonical Smiles
CC1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C(C)C)CC5=CC=CC=C5
Herb Alias Names
(3S,9S,12S,15S,18S,21S,24S)-3,15,18-tribenzyl-9,12-dimethyl-21-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone(3S,9S,12S,15S,18S,21S,24S)-3,15,18-tribenzyl-9,12-dimethyl-21-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octoneCHEMBL502053721395-33-1
Molecular Weight
836.420
Molecular Weight
837 g/mol
Molecular Formula
C45H56N8O8
Molecular Formula
C45H56N8O8
Molecular Formula
C45H56N8O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.177