IngredientID 4952

3-o-[beta-d-glucopyranosyl-(1-4)][alpha-l-rhamnopyranosyl-(1-3)-alpha-l-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-headeragenin

C59H96O26

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: 4952
Core Entity Id: 8696
Source Entity Count: 1
Preferred Name: 3-o-[beta-d-glucopyranosyl-(1-4)][alpha-l-rhamnopyranosyl-(1-3)-alpha-l-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-headeragenin
Name En
Pubchem Id: 163003704
Smiles Canonical: C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@]67C)[C@]5(C)CO)OC[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Molecular Formula: C59H96O26
Molecular Weight: 1220.6200
Inchikey: GBELPIGMJCGDDB-BZMSYMQQSA-N
Inchi: InChI=1S/C59H96O26/c1-24-34(64)38(68)40(70)48(77-24)84-46-43(73)51(80-30(21-61)44(46)82-49-41(71)39(69)37(67)29(20-60)79-49)83-45-35(65)25(2)78-50(42(45)72)85-47-36(66)28(63)22-76-52(47)81-33-12-13-55(5)31(56(33,6)23-62)11-14-58(8)32(55)10-9-26-27-19-54(3,4)15-17-59(27,53(74)75)18-16-57(26,58)7/h9,24-25,27-52,60-73H,10-23H2,1-8H3,(H,74,75)/t24-,25-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55+,56-,57+,58+,59-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: -1.2000
Num H Donors: 15
Num H Acceptors: 26
Num Rotatable Bonds: 14
Drug Likeness
Polar Surface Area: 413.0000
Molecular Volume
Alogp

Names

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

Name

3-O-[beta-D-Glucopyranosyl-(1-4)][alpha-L-rhamnopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-headeragenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-O-[beta-D-Glucopyranosyl-(1-4)][alpha-L-rhamnopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-headeragenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-o-[beta-d-glucopyranosyl-(1-4)][alpha-l-rhamnopyranosyl-(1-3)-alpha-l-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-headeragenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-o-[beta-d-glucopyranosyl-(1-4)][alpha-l-rhamnopyranosyl-(1-3)-alpha-l-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-headeragenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

川续断

Role

TCM_name

Source

TCMBank

Preferred

Name

CHUAN XU DUAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

HimaIayan TeaseI

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

川续断CHUAN XU DUANHimaIayan TeaseI

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009197

Tcmid

25673

Tcmbank

TCMBANKIN041310

Etcm Ingredient

3-O-[beta-D-Glucopyranosyl-(1-4)][alpha-L-rhamnopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-arabinopyranosyl-headeragenin

Itcmdb Generated

ITX-INGREDIENT-90169957E1C6

Attributes

Merged source attributes and domain-specific metadata.

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H])[C@@]34C ([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@]([H])(O[C@@]([H])([C@]([H])(O[ H])[C@@]([H])(O[C@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O8)[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@ @]%10([H])C([H])([H])O[H])O%10)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O7)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O6

Tcm Name

川续断

Tcm Name2

CHUAN XU DUAN

Mol2 Path

/TCM_database/2003_3d_all/3446.mol2

Reference

265

Tcm Name En

HimaIayan TeaseI

Molecular Weight

1220.620

Molecular Formula

C59H96O26

Molecular Formula

C59H96O26

Molecular Formula

C59H96O26

Fda Maximum Daily Dose (Fdamdd)

0.008

Quantitative Estimate Of Drug Likeness（Qed）

0.066