ITCMDBv1
IngredientID 15934

Cyclo(s)-pro-(r)-leu

C31H42N6O7

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Relationship Network

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15934
Core Entity Id
20880
Source Entity Count
1
Preferred Name
Cyclo(s)-pro-(r)-leu
Name En
Pubchem Id
52943236
Smiles Canonical
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
Molecular Formula
C31H42N6O7
Molecular Weight
610.7120
Inchikey
VYCMAAOURFJIHD-AOYLRGCGSA-N
Inchi
InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
Isomeric Smiles
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
Cas Id
Ob Score
Mol Logp
0.8310
Num H Donors
6
Num H Acceptors
6
Num Rotatable Bonds
7
Drug Likeness
0.2680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cyclo(s)-pro-(r)-leu
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclo(s)-pro-(r)-leu
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclo(S)-Pro-(R)-Leu
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-3-methyl-but-3-enylcarbamoyl}-2-methyl-propylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-butyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-3-methyl-but-3-enylcarbamoyl}-2-methyl-propylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-butyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(3S,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(3S,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024456451
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024456451
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50329850
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50329850
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1269102
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1269102
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11916897
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11916897
Role
alias
Source
HERB_v2
Preferred
No
Name
VYCMAAOURFJIHD-AOYLRGCGSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
VYCMAAOURFJIHD-AOYLRGCGSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4R,5R)-8-(1H-Indol-3-ylmethyl)-11-((S)-isobutyl)-14-((R)-isopropyl)-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,4R,5R)-8-(1H-Indol-3-ylmethyl)-11-((S)-isobutyl)-14-((R)-isopropyl)-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3R,6S,9R,12S,17aS)-9-(1H-indol-3-ylmethyl)-3-isopropyl-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3R,6S,9R,12S,17aS)-9-(1H-indol-3-ylmethyl)-3-isopropyl-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
[8-(1H-Indol-3-ylmethyl)-11-isobutyl-14-isopropyl-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
[8-(1H-Indol-3-ylmethyl)-11-isobutyl-14-isopropyl-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-3-methyl-but-3-enylcarbamoyl}-2-methyl-propylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-butyric acid2-[(3S,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acidAKOS024456451BDBM50329850CHEMBL1269102SCHEMBL11916897VYCMAAOURFJIHD-AOYLRGCGSA-N[(1S,4R,5R)-8-(1H-Indol-3-ylmethyl)-11-((S)-isobutyl)-14-((R)-isopropyl)-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid[(3R,6S,9R,12S,17aS)-9-(1H-indol-3-ylmethyl)-3-isopropyl-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid[8-(1H-Indol-3-ylmethyl)-11-isobutyl-14-isopropyl-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid

Cross References

Trusted external identifiers retained for this final record.

Hit
C1195
Herb
HBIN022375
Npass
NPC293917
Tcmid
33232
Pub Chem
52943236
Tcmbank
TCMBANKIN007989

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
Mol Wt
610.7120000000002
Smiles
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
Mol Log P
0.8310000000000046
In Ch Ikey
VYCMAAOURFJIHD-AOYLRGCGSA-N
Num Hdonors
6
Drug Likeness
0.268
Num Hacceptors
6
Isomeric Smiles
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
Canonical Smiles
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43
Herb Alias Names
CHEMBL1269102(R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-3-methyl-but-3-enylcarbamoyl}-2-methyl-propylcarbamoyl)-pyrrolidin-1-yl]-4-oxo-butyric acidSCHEMBL11916897VYCMAAOURFJIHD-AOYLRGCGSA-N[8-(1H-Indol-3-ylmethyl)-11-isobutyl-14-isopropyl-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid2-[(3S,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acidBDBM50329850AKOS024456451[(1S,4R,5R)-8-(1H-Indol-3-ylmethyl)-11-((S)-isobutyl)-14-((R)-isopropyl)-4,7,10,13,16-pentaoxo-hexadecahydro-3a,6,9,12,15-pentaaza-cyclopentacyclopentadecen-5-yl]-acetic acid[(3R,6S,9R,12S,17aS)-9-(1H-indol-3-ylmethyl)-3-isopropyl-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid
Molecular Formula
C31H42N6O7
Molecular Formula
C31H42N6O7
Num Rotatable Bonds
7