ITCMDBv1
IngredientID 24302

Laxogenin3-o-[o-(2-o-acetyl-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranoside)]

C40H62O14

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24302
Core Entity Id
30198
Source Entity Count
1
Preferred Name
Laxogenin3-o-[o-(2-o-acetyl-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranoside)]
Name En
Pubchem Id
163021359
Smiles Canonical
CC(=O)O[C@@H]1[C@@H](OC[C@@H]2O[C@H](O[C@H]3CC[C@@]4(C)[C@H](C3)C(=O)C[C@H]3[C@H]4CC[C@@]4(C)[C@H]5[C@@H](C[C@@H]34)O[C@]3(CC[C@@H](C)CO3)[C@H]5C)[C@@H](O)[C@H](O)[C@H]2O)OC[C@H](O)[C@H]1O
Molecular Formula
C40H62O14
Molecular Weight
767.0000
Inchikey
LYOWCAVVHJOCKI-OIULLDSWSA-N
Inchi
InChI=1S/C40H62O14/c1-18-6-11-40(50-15-18)19(2)30-28(54-40)14-24-22-13-26(42)25-12-21(7-9-38(25,4)23(22)8-10-39(24,30)5)52-36-34(47)33(46)32(45)29(53-36)17-49-37-35(51-20(3)41)31(44)27(43)16-48-37/h18-19,21-25,27-37,43-47H,6-17H2,1-5H3/t18-,19+,21+,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.0000
Num H Donors
5
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
200.0000
Molecular Volume
517.0000
Alogp
1.0000

Names

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

Name
Laxogenin 3-o-[o-(2-o-acetyl-alpha-l-arabino-pyranosyl-(1-6)-beta-d-glucopyranoside)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Laxogenin3-o-[o-(2-o-acetyl-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranoside)]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
laxogenin 3-O-{O-(2-O-acetyl-alpha-L-arabinopyranosyl)-(1-6)-beta-D-glucopyranoside}
Role
preferred
Source
TCMBank
Preferred
Yes
Name
laxogenin,3-o-{o-(2-o-acetyl-alpha-l-arabinopyranosyl)-(1-6)-beta-d-glucopyranoside}
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIE BAI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Laxogenin 3-o-[o-(2-o-acetyl-alpha-l-arabino-pyranosyl-(1-6)-beta-d-glucopyranoside)laxogenin 3-O-{O-(2-O-acetyl-alpha-L-arabinopyranosyl)-(1-6)-beta-D-glucopyranoside}laxogenin,3-o-{o-(2-o-acetyl-alpha-l-arabinopyranosyl)-(1-6)-beta-d-glucopyranoside}薤白Allium chinenseXIE BAI5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032788HBIN032789
Tcmid
1258731421
Tcmbank
TCMBANKIN019293TCMBANKIN040352
Etcm Ingredient
Laxogenin 3-O-[O-(2-O-acetyl-alpha-L-arabino-pyranosyl-(1-6)-beta-D-glucopyranoside)laxogenin 3-O-{O-(2-O-acetyl-alpha-L-arabinopyranosyl)-(1-6)-beta-D-glucopyranoside}laxogenin,3-o-{o-(2-o-acetyl-alpha-l-arabinopyranosyl)-(1-6)-beta-d-glucopyranoside}
Itcmdb Generated
ITX-INGREDIENT-7B52BF3D7C2CITX-INGREDIENT-83A2F571C1F9ITX-INGREDIENT-CC84E2FD7582ITX-INGREDIENT-FAFAD9365323

Attributes

Merged source attributes and domain-specific metadata.

Alog P
1
Smiles
C([H])([H])([H])[C@@]1([H])C([H])([H])O[C@@]2(O[C@]([H])(C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@]3([H])C([H])([H])C([C@]6([H])[C@]5(C([H])([H])[H])C([H])([H])C([ H])([H])[C@]([H])(O[C@@]7([H])O[C@@]([H])(C([H])([H])O[C@@]8([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])OC(C([H])([H])[H])=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])C6([H])[H])=O)[ C@@]4([H])[C@]2([H])C([H])([H])[H])C([H])([H])C1([H])[H]
37 Flag
37
C Count
40
N Count
0
O Count
14
P Count
0
S Count
0
Tcm Name
薤白
Tcm Name2
Allium chinense
Mol2 Path
/TCM_database/2003_3d_all/4839.mol2/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/laxogenin 3-O-{O-(2-O-acetyl-alpha-L-arabinopyranosyl)-(1-6)-beta-D-glucopyranoside}.mol2
Reference
710
Tcm Name En
XIE BAI
Level1 Name
5.理气药(22-22)
Num H Donors
5
Level1 Name En
qi-regulating medicinal
Num H Acceptors
14
Molecular Weight
766.410
Molecular Volume
517
Molecular Weight
767
Molecular Formula
C40H62O14
Molecular Formula
C40H62O14
Molecular Formula
C40H62O14
Num Rotatable Bonds
7
Molecular Polar Surface Area
200
Fda Maximum Daily Dose (Fdamdd)
0.3260.899
Quantitative Estimate Of Drug Likeness（Qed）
0.194