ITCMDBv1
IngredientID 24303

Laxogenin 3-o-[o-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranoside]

C38H60O13

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24303
Core Entity Id
30199
Source Entity Count
1
Preferred Name
Laxogenin 3-o-[o-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranoside]
Name En
Pubchem Id
162952882
Smiles Canonical
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@@H](CO[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@@H]2C
Molecular Formula
C38H60O13
Molecular Weight
725.0000
Inchikey
DHRMNCARLQBGJF-BRHGIIGKSA-N
Inchi
InChI=1S/C38H60O13/c1-17-5-10-38(48-14-17)18(2)28-26(51-38)13-22-20-12-24(39)23-11-19(6-8-36(23,3)21(20)7-9-37(22,28)4)49-35-33(45)31(43)30(42)27(50-35)16-47-34-32(44)29(41)25(40)15-46-34/h17-23,25-35,40-45H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34-,35+,36-,37-,38-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.0000
Num H Donors
6
Num H Acceptors
13
Num Rotatable Bonds
5
Drug Likeness
Polar Surface Area
194.0000
Molecular Volume
493.0000
Alogp
1.0000

Names

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

Name
Laxogenin 3-O-[O-alpha-L-arabinopyranosyl-(1-6)-beta-D-glucopyranoside)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Laxogenin 3-o-[o-alpha-l-arabinopyranosyl-(1-6)-beta-d-glucopyranoside)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Laxogenin 3-o-[o-alpha-l-arabinopyranosyl-(1→6)-beta-d-glucopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
laxogenin,3-o-{o-alpha-l-arabinopyranosyl-(1-6)-,beta-d-glucopyranoside}
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
荞头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIAO TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Onion
Role
TCM_name_en
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-alpha-L-arabinopyranosyl-(1-6)-beta-D-glucopyranoside)laxogenin,3-o-{o-alpha-l-arabinopyranosyl-(1-6)-,beta-d-glucopyranoside}荞头薤白Allium chinenseQIAO TOUChinese OnionXIE BAI5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032790HBIN032791
Tcmid
1258831422
Tcmbank
TCMBANKIN025933TCMBANKIN044783
Etcm Ingredient
Laxogenin 3-O-[O-alpha-L-arabinopyranosyl-(1-6)-beta-D-glucopyranoside)laxogenin 3-O-{O-alpha-L-arabinopyranosyl-(1-6)- beta-D-glucopyranoside}laxogenin,3-o-{o-alpha-l-arabinopyranosyl-(1-6)-,beta-d-glucopyranoside}
Itcmdb Generated
ITX-INGREDIENT-7BCFBC87CEE8ITX-INGREDIENT-966752FBE4B4ITX-INGREDIENT-C107CB71A661ITX-INGREDIENT-DF048F62284A

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])O[H])[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][C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O2)O[C@@]([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=O)[C@]8([H])C3([H])[H])[C@]1([H])O[H]
37 Flag
37
C Count
38
N Count
0
O Count
13
P Count
0
S Count
0
Tcm Name
荞头薤白
Tcm Name2
Allium chinenseQIAO TOU
Mol2 Path
/TCM_database/2003_3d_all/4840.mol2/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/laxogenin 3-O-{O-alpha-L-arabinopyranosyl-(1-6)- beta-D-glucopyranoside}.mol2
Reference
710
Tcm Name En
Chinese OnionXIE BAI
Level1 Name
5.理气药(22-22)
Num H Donors
6
Level1 Name En
qi-regulating medicinal
Num H Acceptors
13
Molecular Weight
724.400
Molecular Volume
493
Molecular Weight
725
Molecular Formula
C38H60O13
Molecular Formula
C38H60O13
Molecular Formula
C38H60O13
Num Rotatable Bonds
5
Molecular Polar Surface Area
194
Fda Maximum Daily Dose (Fdamdd)
0.3830.881
Quantitative Estimate Of Drug Likeness（Qed）
0.222