ITCMDBv1
IngredientID 11638

Asparanin a

C39H64O13

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11638
Core Entity Id
16105
Source Entity Count
1
Preferred Name
Asparanin a
Name En
Pubchem Id
21575007
Smiles Canonical
[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]2([H])O[C@]3([H])C([H])([H])C([H])([H])[C@@](C([H])([H ])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]4(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])O5)[C@]5([H])C6([H])[H])[C@]67[H])[C@ @]7([H])C([H])([H])C8([H])[H])[C@@]8([H])C3([H])[H])[C@]1([H])O[H]
Molecular Formula
C39H64O13
Molecular Weight
740.9280
Inchikey
MMTWXUQMLQGAPC-XIBAMJMMSA-N
Inchi
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
1.4422
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
0.1940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Asparanin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Asparanin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asparanin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
上举天门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHANG JU TIAN MEN DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ascendent Asparagus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
25(S) schidigera-saponin D5
Role
alias
Source
itcmdb_public
Preferred
No
Name
25(S) schidigera-saponin D5
Role
alias
Source
HERB_v2
Preferred
No
Name
84633-33-0
Role
alias
Source
HERB_v2
Preferred
No
Name
84633-33-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AT41647
Role
alias
Source
HERB_v2
Preferred
No
Name
AT41647
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508990
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508990
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61266
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61266
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401318113
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401318113
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12044
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12044
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl 2-O-beta-D-glucopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl 2-O-beta-D-glucopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

上举天门冬SHANG JU TIAN MEN DONGAscendent Asparagus*(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol25(S) schidigera-saponin D584633-33-0AT41647CHEMBL508990DA-61266DTXSID401318113HY-N12044beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl 2-O-beta-D-glucopyranosyl-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017104
Npass
NPC297348
Tcmid
1868
Pub Chem
21575007
Tcmbank
TCMBANKIN052037
Itcmdb Generated
ITX-INGREDIENT-FB08438AD2C2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
Mol Wt
740.9280000000003
Smiles
[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]2([H])O[C@]3([H])C([H])([H])C([H])([H])[C@@](C([H])([H ])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]4(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])O5)[C@]5([H])C6([H])[H])[C@]67[H])[C@ @]7([H])C([H])([H])C8([H])[H])[C@@]8([H])C3([H])[H])[C@]1([H])O[H]
Mol Log P
1.442200000000003
In Ch Ikey
MMTWXUQMLQGAPC-XIBAMJMMSA-N
Tcm Name
上举天门冬
Tcm Name2
SHANG JU TIAN MEN DONG
Mol2 Path
/TCM_database/2003_3d_all/674.mol2
Reference
697
Num Hdonors
7
Tcm Name En
Ascendent Asparagus*
Drug Likeness
0.194
Num Hacceptors
13
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1
Herb Alias Names
84633-33-0beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-yl 2-O-beta-D-glucopyranosyl-(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol25(S) schidigera-saponin D5CHEMBL508990DTXSID401318113HY-N12044AT41647DA-61266
Molecular Formula
C39H64O13
Molecular Formula
C39H64O13
Num Rotatable Bonds
6