ITCMDBv1
IngredientID 1156

25(s)-ruscogenin 1-o-alpha-l-rhamnopy-ranosyl-(1-2)-beta-d-xylopyranoside

C38H60O12

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1156
Core Entity Id
4479
Source Entity Count
1
Preferred Name
25(s)-ruscogenin 1-o-alpha-l-rhamnopy-ranosyl-(1-2)-beta-d-xylopyranoside
Name En
Pubchem Id
101641343
Smiles Canonical
[C@]1([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])[C@]4(C([H])([H])[H])C(=C([H])C([H])([H])[C@]5([H])[C@]4([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([ H])([H])[H])[C@]6(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])O7)[C@]7([H])C8([H])[H])[C@@]58[H])C([H])([H])[C@]([H])(O[H])C3([H])[H])OC([H])([H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H ])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Molecular Formula
C38H60O12
Molecular Weight
708.8860
Inchikey
SKHJNNFXCKTDBG-AVASPMLUSA-N
Inchi
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/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=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
1.9998
Num H Donors
6
Num H Acceptors
12
Num Rotatable Bonds
4
Drug Likeness
0.2350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(25S)-ruscogenin 1-O-alpha-L-rhamnopyranosyl(1→2)-beta-D-xylopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
25(S)-Ruscogenin 1-O-Alpha-L-Rhamnopy-Ranosyl-(1-2)-Beta-D-Xylopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
25(S)-Ruscogenin 1-O-alpha-L-rhamnopy-ranosyl-(1-2)-beta-D-xylopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25(s)-ruscogenin 1-o-alpha-l-rhamnopy-ranosyl-(1-2)-beta-d-xylopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
25(s)-ruscogenin 1-o-alpha-l-rhamnopy-ranosyl-(1-2)-beta-d-xylopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
湖北山麦冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU BEI SHAN MAI DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hubei Liriope
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(25S)-ruscogenin 1-O-alpha-L-rhamnopyranosyl(1→2)-beta-D-xylopyranoside湖北山麦冬HU BEI SHAN MAI DONGHubei Liriope

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004794
Tcmid
1905625353
Sym Map
SMIT20781
Pub Chem
101641343
Tcmbank
TCMBANKIN027396
Etcm Ingredient
(25S)-ruscogenin 1-O-alpha-L-rhamnopyranosyl(1→2)-beta-D-xylopyranoside
Itcmdb Generated
ITX-INGREDIENT-6B8FAB0640BDITX-INGREDIENT-8572753B111FITX-INGREDIENT-CEDC65D928D9

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1
Mol Wt
708.8860000000003
Smiles
[C@]1([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])[C@]4(C([H])([H])[H])C(=C([H])C([H])([H])[C@]5([H])[C@]4([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([ H])([H])[H])[C@]6(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C6([H])[H])O7)[C@]7([H])C8([H])[H])[C@@]58[H])C([H])([H])[C@]([H])(O[H])C3([H])[H])OC([H])([H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H ])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Mol Log P
1.999800000000001
Version
v2
In Ch Ikey
SKHJNNFXCKTDBG-AVASPMLUSA-N
Suppress
0
Tcm Name
湖北山麦冬
Tcm Name2
HU BEI SHAN MAI DONG
Mol2 Path
/TCM_database/2003_3d_all/7414.mol2
Reference
142
Num Hdonors
6
Tcm Name En
Hubei Liriope
Drug Likeness
0.235
Num Hacceptors
12
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=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
Molecular Weight
708.410
Molecular Formula
C38H60O12
Molecular Formula
C38H60O12
Molecular Formula
C38H60O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.880
Quantitative Estimate Of Drug Likeness（Qed）
0.235