ITCMDBv1
IngredientID 5257

(3r,6r,9r,12s,15r,21s)-3,9-bis(benzyl)-15-isobutyl-6-methyl-12-methylol-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C37H49N7O8

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Herb: 1Ingredient: 1Target: 19Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5257
Core Entity Id
9031
Source Entity Count
1
Preferred Name
(3r,6r,9r,12s,15r,21s)-3,9-bis(benzyl)-15-isobutyl-6-methyl-12-methylol-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Name En
Pubchem Id
21458012
Smiles Canonical
CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CO)CC(C)C)CC4=CC=CC=C4
Molecular Formula
C37H49N7O8
Molecular Weight
719.8400
Inchikey
VYIVDIARTLHCNH-ILSLXBOYSA-N
Inchi
InChI=1S/C37H49N7O8/c1-22(2)17-26-34(49)43-29(21-45)35(50)41-27(18-24-11-6-4-7-12-24)33(48)39-23(3)32(47)42-28(19-25-13-8-5-9-14-25)37(52)44-16-10-15-30(44)36(51)38-20-31(46)40-26/h4-9,11-14,22-23,26-30,45H,10,15-21H2,1-3H3,(H,38,51)(H,39,48)(H,40,46)(H,41,50)(H,42,47)(H,43,49)/t23-,26-,27-,28-,29+,30+/m1/s1
Isomeric Smiles
C[C@@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CC=CC=C3)CO)CC(C)C)CC4=CC=CC=C4
Cas Id
164991-91-7
Ob Score
2.9887
Mol Logp
-0.9251
Num H Donors
7
Num H Acceptors
8
Num Rotatable Bonds
7
Drug Likeness
0.1900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3R,6R,9R,12S,15R,21S)-3,9-Bis(Benzyl)-15-Isobutyl-6-Methyl-12-Methylol-1,4,7,10,13,16,19-Heptazabicyclo[19.3.0]Tetracosane-2,5,8,11,14,17,20-Heptone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R,6R,9R,12S,15R,21S)-3,9-Bis(Benzyl)-15-Isobutyl-6-Methyl-12-Methylol-1,4,7,10,13,16,19-Heptazabicyclo[19.3.0]Tetracosane-2,5,8,11,14,17,20-Heptone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R,6R,9R,12S,15R,21S)-3,9-bis(benzyl)-15-isobutyl-6-methyl-12-methylol-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R,6R,9R,12S,15R,21S)-3,9-bis(benzyl)-15-isobutyl-6-methyl-12-methylol-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,6r,9r,12s,15r,21s)-3,9-bis(benzyl)-15-isobutyl-6-methyl-12-methylol-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,6r,9r,12s,15r,21s)-3,9-bis(benzyl)-15-isobutyl-6-methyl-12-methylol-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R,6R,9R,12S,15R,21S)-12-(hydroxymethyl)-15-isobutyl-6-methyl-3,9-bis(phenylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,6R,9R,12S,15R,21S)-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-3,9-bis(phenylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3R,6R,9R,12S,15R,21S)-12-(hydroxymethyl)-15-isobutyl-6-methyl-3,9-bis(phenylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone(3R,6R,9R,12S,15R,21S)-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-3,9-bis(phenylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

Cross References

Trusted external identifiers retained for this final record.

Cas
164991-91-7
Herb
HBIN009561
Tcmsp
MOL008909
Sym Map
SMIT10118
Pub Chem
21458012
Tcmbank
TCMBANKIN015808
Etcm Ingredient
(3R,6R,9R,12S,15R,21S)-3,9-bis(benzyl)-15-isobutyl-6-methyl-12-methylol-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Itcmdb Generated
ITX-INGREDIENT-0D3E1E684A66

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H49N7O8/c1-22(2)17-26-34(49)43-29(21-45)35(50)41-27(18-24-11-6-4-7-12-24)33(48)39-23(3)32(47)42-28(19-25-13-8-5-9-14-25)37(52)44-16-10-15-30(44)36(51)38-20-31(46)40-26/h4-9,11-14,22-23,26-30,45H,10,15-21H2,1-3H3,(H,38,51)(H,39,48)(H,40,46)(H,41,50)(H,42,47)(H,43,49)/t23-,26-,27-,28-,29+,30+/m1/s1
Mol Wt
719.8399999999999
Cas Id
164991-91-7
Mol Log P
-0.9250999999999963
Version
v1,v2
In Ch Ikey
VYIVDIARTLHCNH-ILSLXBOYSA-N
Ob Score
2.9887322.9887321822.989
Suppress
0
Num Hdonors
7
Drug Likeness
0.19
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CC=CC=C3)CO)CC(C)C)CC4=CC=CC=C4
Molecule Weight
719.93
Canonical Smiles
CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CO)CC(C)C)CC4=CC=CC=C4
Molecular Weight
719.360
Molecular Weight
719.83
Molecular Formula
C37H49N7O8
Molecular Formula
C37H49N7O8
Molecular Formula
C37H49N7O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.027
Quantitative Estimate Of Drug Likeness（Qed）
0.190