ITCMDBv1
IngredientID 36223

Ustiloxin

C28H43N5O12S

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36223
Core Entity Id
43455
Source Entity Count
1
Preferred Name
Ustiloxin
Name En
Pubchem Id
9552083
Smiles Canonical
CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CC(CC(C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
Molecular Formula
C28H43N5O12S
Molecular Weight
673.7420
Inchikey
QRLBQXQEGMBXFM-JHIHKWCFSA-N
Inchi
InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13-,15-,20-,21-,22+,23+,28+,46+/m0/s1
Isomeric Smiles
CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2[S@](=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
Cas Id
Ob Score
Mol Logp
-2.3284
Num H Donors
10
Num H Acceptors
12
Num Rotatable Bonds
12
Drug Likeness
0.1110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ustiloxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ustiloxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ustiloxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,4S)-2-amino-5-((R)-((2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-6-isopropyl-10-methyl-3-(methylamino)-4,7-dioxo-11-oxa-5,8-diazabicyclo(10.3.1)hexadeca-1(16),12,14-trien-15-yl)sulfinyl)-4-hydroxy-pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4S)-2-amino-5-((R)-((3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo(10.3.1)hexadeca-1(15),12(16),13-trien-13-yl)sulfinyl)-4-hydroxypentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4S)-2-amino-5-[(R)-[(2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-6-isopropyl-10-methyl-3-(methylamino)-4,7-dioxo-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-15-yl]sulfinyl]-4-hydroxy-pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4S)-2-amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[4-{[(Carboxymethyl)imino](hydroxy)methyl}-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaene-13-sulfinyl]-4-hydroxynorvaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[4-{[(Carboxymethyl)imino](hydroxy)methyl}-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaene-13-sulfinyl]-4-hydroxynorvaline
Role
alias
Source
HERB_v2
Preferred
No
Name
C08442
Role
alias
Source
HERB_v2
Preferred
No
Name
C08442
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9914
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9914
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40931945
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40931945
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108516
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108516
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,4S)-2-amino-5-((R)-((2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-6-isopropyl-10-methyl-3-(methylamino)-4,7-dioxo-11-oxa-5,8-diazabicyclo(10.3.1)hexadeca-1(16),12,14-trien-15-yl)sulfinyl)-4-hydroxy-pentanoic acid(2S,4S)-2-amino-5-((R)-((3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo(10.3.1)hexadeca-1(15),12(16),13-trien-13-yl)sulfinyl)-4-hydroxypentanoic acid(2S,4S)-2-amino-5-[(R)-[(2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-6-isopropyl-10-methyl-3-(methylamino)-4,7-dioxo-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-15-yl]sulfinyl]-4-hydroxy-pentanoic acid(2S,4S)-2-amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid5-[4-{[(Carboxymethyl)imino](hydroxy)methyl}-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaene-13-sulfinyl]-4-hydroxynorvalineC08442CHEBI:9914DTXSID40931945Q27108516

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047644
Npass
NPC27574
Tcmid
22268
Pub Chem
9552083
Tcmbank
TCMBANKIN049533

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/t13-,15-,20-,21-,22+,23+,28+,46+/m0/s1
Mol Wt
673.7420000000001
Smiles
CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CC(CC(C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
Mol Log P
-2.32839999999999
In Ch Ikey
QRLBQXQEGMBXFM-JHIHKWCFSA-N
Mol2 Path
/TCM_database/2007_3d_all/22284.mol2
Reference
660
Num Hdonors
10
Drug Likeness
0.111
Num Hacceptors
12
Isomeric Smiles
CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2[S@](=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
Canonical Smiles
CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CC(CC(C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C
Herb Alias Names
C08442(2S,4S)-2-amino-5-[(R)-[(3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid(2S,4S)-2-amino-5-[(R)-[(2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-6-isopropyl-10-methyl-3-(methylamino)-4,7-dioxo-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-15-yl]sulfinyl]-4-hydroxy-pentanoic acid(2S,4S)-2-amino-5-((R)-((2R,3S,6S,9S,10R)-9-(carboxymethylcarbamoyl)-10-ethyl-2,13-dihydroxy-6-isopropyl-10-methyl-3-(methylamino)-4,7-dioxo-11-oxa-5,8-diazabicyclo(10.3.1)hexadeca-1(16),12,14-trien-15-yl)sulfinyl)-4-hydroxy-pentanoic acid(2S,4S)-2-amino-5-((R)-((3R,4S,7S,10S,11R)-4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo(10.3.1)hexadeca-1(15),12(16),13-trien-13-yl)sulfinyl)-4-hydroxypentanoic acidCHEBI:9914DTXSID40931945Q271085165-[4-{[(Carboxymethyl)imino](hydroxy)methyl}-3-ethyl-6,9,11,15-tetrahydroxy-3-methyl-10-(methylamino)-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaene-13-sulfinyl]-4-hydroxynorvaline
Molecular Weight
673.7 g/mol
Molecular Formula
C28H43N5O12S
Molecular Formula
C28H43N5O12S
Num Rotatable Bonds
12