ITCMDBv1
IngredientID 4767

3-o-2-l-rhamnopyranosyl-(1-3)-beta-d-gluco-pyranosyl-(1-3)-alpha-l-rhamnopyranosyl(1-2)-alpha-l-arabinopyranosyl hederagenin 28-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl ester(viii)

C64H104O31

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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: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4767
Core Entity Id
8491
Source Entity Count
1
Preferred Name
3-o-2-l-rhamnopyranosyl-(1-3)-beta-d-gluco-pyranosyl-(1-3)-alpha-l-rhamnopyranosyl(1-2)-alpha-l-arabinopyranosyl hederagenin 28-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl ester(viii)
Name En
Pubchem Id
162837598
Smiles Canonical
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]2C1
Molecular Formula
C64H104O31
Molecular Weight
1368.6600
Inchikey
STPQIGDHOVBXAE-ZGJHKVNISA-N
Inchi
InChI=1S/C64H104O31/c1-24-10-15-64(59(83)95-55-47(80)44(77)40(73)32(90-55)22-85-53-45(78)43(76)39(72)30(19-65)88-53)17-16-62(6)27(28(64)18-24)8-9-34-60(4)13-12-35(61(5,23-67)33(60)11-14-63(34,62)7)91-58-52(38(71)29(68)21-84-58)94-56-48(81)50(37(70)26(3)87-56)92-57-49(82)51(41(74)31(20-66)89-57)93-54-46(79)42(75)36(69)25(2)86-54/h8,24-26,28-58,65-82H,9-23H2,1-7H3/t24-,25+,26+,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-,53-,54+,55+,56+,57+,58+,60+,61+,62-,63+,64+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-3.4000
Num H Donors
18
Num H Acceptors
31
Num Rotatable Bonds
17
Drug Likeness
Polar Surface Area
492.0000
Molecular Volume
Alogp

Names

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

Name
3-O-2-L-Rhamnopyranosyl-(1-3)-beta-D-gluco-pyranosyl-(1-3)-alpha-L-rhamnopyranosyl (1-2)-alpha-L-arabinopyranosyl hederagenin 28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester (VIII)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-2-L-Rhamnopyranosyl-(1-3)-beta-D-gluco-pyranosyl-(1-3)-alpha-L-rhamnopyranosyl (1-2)-alpha-L-arabinopyranosyl hederagenin 28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester (VIII)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-2-l-rhamnopyranosyl-(1-3)-beta-d-gluco-pyranosyl-(1-3)-alpha-l-rhamnopyranosyl(1-2)-alpha-l-arabinopyranosyl hederagenin 28-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl ester(viii)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-2-l-rhamnopyranosyl-(1-3)-beta-d-gluco-pyranosyl-(1-3)-alpha-l-rhamnopyranosyl(1-2)-alpha-l-arabinopyranosyl hederagenin 28-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl ester(viii)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
川续断
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XU DUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HimaIayan TeaseI
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-O-2-L-Rhamnopyranosyl-(1-3)-beta-D-gluco-pyranosyl-(1-3)-alpha-L-rhamnopyranosyl (1-2)-alpha-L-arabinopyranosyl hederagenin 28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester (VIII)川续断CHUAN XU DUANHimaIayan TeaseI

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009003
Tcmid
31907
Tcmbank
TCMBANKIN009533
Etcm Ingredient
3-O-2-L-Rhamnopyranosyl-(1-3)-beta-D-gluco-pyranosyl-(1-3)-alpha-L-rhamnopyranosyl (1-2)-alpha-L-arabinopyranosyl hederagenin 28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester (VIII)
Itcmdb Generated
ITX-INGREDIENT-508C0FAD1153ITX-INGREDIENT-CF4BED3A3E43

Attributes

Merged source attributes and domain-specific metadata.

Smiles
C1([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C(O[C@]([H])(O[C@]2([H])C([H])([H])O[C@]([H])(O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C @@]([H])(O[H])[C@]2([H])O[H])=O)(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C5=C([H])C([H])([H])[C@]6([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])O[H])(C([H])([H])[H])[C@ @]([H])(O[C@]([H])(OC7([H])[H])[C@]([H])(O[C@]([H])(O[C@@]8([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@]9([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(O[C@@]%10([H])C([H])( [H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@]9([H])O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C%11([H])[H])[C@@]6%11C([H])([H])[H])[C@@]15[H]
Tcm Name
川续断
Tcm Name2
CHUAN XU DUAN
Mol2 Path
/TCM_database/2003_3d_all/7304.mol2
Reference
211
Tcm Name En
HimaIayan TeaseI
Molecular Weight
1368.660
Molecular Formula
C64H104O31
Molecular Formula
C64H104O31
Molecular Formula
C64H104O31
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.039