ITCMDBv1
IngredientID 4811

3-o-alpha-(2',4'-o-diacetyl)-l-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioiacid-28-o-[alpha-l-rhamnopyranosyl-(1-4)-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl] ester

C57H88O25

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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
4811
Core Entity Id
8539
Source Entity Count
1
Preferred Name
3-o-alpha-(2',4'-o-diacetyl)-l-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioiacid-28-o-[alpha-l-rhamnopyranosyl-(1-4)-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl] ester
Name En
Pubchem Id
162965482
Smiles Canonical
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)OC[C@H](OC(C)=O)[C@@H]1O
Molecular Formula
C57H88O25
Molecular Weight
1172.5600
Inchikey
VQUIPQJGTVZNRJ-PQNXHJSXSA-N
Inchi
InChI=1S/C57H88O25/c1-24-35(61)38(64)41(67)47(75-24)81-44-29(21-58)78-46(43(69)40(44)66)73-22-30-36(62)39(65)42(68)48(79-30)82-51(72)57-18-16-53(6,50(70)71)20-28(57)27-10-11-33-54(7)14-13-34(52(4,5)32(54)12-15-56(33,9)55(27,8)17-19-57)80-49-45(77-26(3)60)37(63)31(23-74-49)76-25(2)59/h10,24,28-49,58,61-69H,11-23H2,1-9H3,(H,70,71)/t24-,28+,29+,30+,31-,32+,33+,34+,35-,36+,37-,38+,39-,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,53+,54+,55+,56+,57-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-0.2000
Num H Donors
11
Num H Acceptors
25
Num Rotatable Bonds
16
Drug Likeness
Polar Surface Area
383.0000
Molecular Volume
Alogp

Names

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

Name
3-O-alpha-(2',4'-O-Diacetyl)-L-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioiacid-28-O-[alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl] ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-O-alpha-(2',4'-O-Diacetyl)-L-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioiacid-28-O-[alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl] ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o-alpha-(2',4'-o-diacetyl)-l-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioiacid-28-o-[alpha-l-rhamnopyranosyl-(1-4)-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl] ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-alpha-(2',4'-o-diacetyl)-l-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioiacid-28-o-[alpha-l-rhamnopyranosyl-(1-4)-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl] ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
异叶梁王茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI YE LIANG WANG CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
David FaIsepanax
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

异叶梁王茶YI YE LIANG WANG CHADavid FaIsepanax

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009051
Tcmid
30886
Tcmbank
TCMBANKIN049728
Etcm Ingredient
3-O-alpha-(2',4'-O-Diacetyl)-L-arabinopyranosyl-3beta-hydroxyolean-12-ene-28,29-dioiacid-28-O-[alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl] ester
Itcmdb Generated
ITX-INGREDIENT-D7C59B51567A

Attributes

Merged source attributes and domain-specific metadata.

Smiles
C1([H])([H])O[C@@]([H])(O[C@]2([H])C([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(=O)O[H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C(=O)O[ C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C ([H])([H])[H])O6)[C@@]([H])(C([H])([H])O[H])O5)O4)C([H])([H])C7([H])[H])[C@@]78C([H])([H])[H])[C@@]8(C([H])([H])[H])C([H])([H])C9([H])[H])[C@@]9([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C( [H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[H]
Tcm Name
异叶梁王茶
Tcm Name2
YI YE LIANG WANG CHA
Mol2 Path
/TCM_database/2003_3d_all/2221.mol2
Reference
216
Tcm Name En
David FaIsepanax
Molecular Weight
1172.560
Molecular Formula
C57H88O25
Molecular Formula
C57H88O25
Molecular Formula
C57H88O25
Fda Maximum Daily Dose (Fdamdd)
0.065
Quantitative Estimate Of Drug Likeness（Qed）
0.049