ITCMDBv1
IngredientID 4186

3beta-o-(beta-d-glucopyranosyl-(1→3)-alpha-l-rham-nopyranosyl-(1→2)-alpha-l-arabinopyranosyl)-hederagenin-28-o-(beta-d-glucopyranosyl-(1→4)-beta-d-glucopyranosyl)ester

C59H96O27

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4186
Core Entity Id
7840
Source Entity Count
1
Preferred Name
3beta-o-(beta-d-glucopyranosyl-(1→3)-alpha-l-rham-nopyranosyl-(1→2)-alpha-l-arabinopyranosyl)-hederagenin-28-o-(beta-d-glucopyranosyl-(1→4)-beta-d-glucopyranosyl)ester
Name En
Pubchem Id
138107867
Smiles Canonical
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[C@@]3([H])[C@]([H])(O[H])[C@@]([H])( O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)O3)=O)C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H ])C([H])([H])C7([H])[H])[C@]7([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@]([H])(O[C@@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H] )[C@@]([H])(C([H])([H])O[H])O%10)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O9)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O8
Molecular Formula
C59H96O27
Molecular Weight
1237.3900
Inchikey
VUEGHZSQVJADCO-DUAOLUDCSA-N
Inchi
InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,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
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Cas Id
Ob Score
4.0603
Mol Logp
-3.5720
Num H Donors
16
Num H Acceptors
27
Num Rotatable Bonds
14
Drug Likeness
0.0450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-O-Beta-D-Glucopyranosyl-(1-3)-Alpha-L-Rhamnopyranosyl-(1-2)-Alpha-L-Arabinopyranosyl Hederagenin 28-O-Beta-D-Gluco-Pyranosyl-(1-6)-Beta-D-Glucopyranosyl Ester(Vii)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-beta-D-Glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl hederagenin 28-O-beta-D-gluco-pyranosyl-(1-6)-beta-D-glucopyranosyl ester(VII)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-beta-D-Glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl hederagenin 28-O-beta-D-gluco-pyranosyl-(1-6)-beta-D-glucopyranosyl ester(VII)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-o-(beta-d-glucopyranosyl-(1→3)-alpha-l-rham-nopyranosyl-(1→2)-alpha-l-arabinopyranosyl)-hederagenin-28-o-(beta-d-glucopyranosyl-(1→4)-beta-d-glucopyranosyl)ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-o-(beta-d-glucopyranosyl-(1→3)-alpha-l-rham-nopyranosyl-(1→2)-alpha-l-arabinopyranosyl)-hederagenin-28-o-(beta-d-glucopyranosyl-(1→4)-beta-d-glucopyranosyl)ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3β-o-(β-d-glucopyranosyl-(1→3)-α-l-rham-nopyranosyl-(1→2)-α-l-arabinopyranosyl)-hederagenin-28-o-(β-d-glucopyranosyl-(1→4)-β-d-glucopyranosyl)ester;3-o-beta-d-glucopyranosyl-(1-3)-alpha-l-rhamnopyranosyl-(1-2)-alpha-l-arabinopyranosyl hederagenin 28-o-beta-d-gluco-pyranosyl-(1-6)-beta-d-glucopyranosyl ester(vii);Macranthoidin A
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

3-O-Beta-D-Glucopyranosyl-(1-3)-Alpha-L-Rhamnopyranosyl-(1-2)-Alpha-L-Arabinopyranosyl Hederagenin 28-O-Beta-D-Gluco-Pyranosyl-(1-6)-Beta-D-Glucopyranosyl Ester(Vii)3β-o-(β-d-glucopyranosyl-(1→3)-α-l-rham-nopyranosyl-(1→2)-α-l-arabinopyranosyl)-hederagenin-28-o-(β-d-glucopyranosyl-(1→4)-β-d-glucopyranosyl)ester;3-o-beta-d-glucopyranosyl-(1-3)-alpha-l-rhamnopyranosyl-(1-2)-alpha-l-arabinopyranosyl hederagenin 28-o-beta-d-gluco-pyranosyl-(1-6)-beta-d-glucopyranosyl ester(vii);Macranthoidin A

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008305HBIN009188
Tcmid
256758715
Sym Map
SMIT18927
Pub Chem
13810786716215660
Tcmbank
TCMBANKIN004086TCMBANKIN060204
Etcm Ingredient
3-O-beta-D-Glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl hederagenin 28-O-beta-D-gluco-pyranosyl-(1-6)-beta-D-glucopyranosyl ester(VII)
Itcmdb Generated
ITX-INGREDIENT-113708638832ITX-INGREDIENT-A42641240600ITX-INGREDIENT-B2DB33FA3529

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,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
Mol Wt
1237.390000000001
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[C@@]3([H])[C@]([H])(O[H])[C@@]([H])( O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)O3)=O)C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H ])C([H])([H])C7([H])[H])[C@]7([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@]8([H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@]([H])(O[C@@]%10([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H] )[C@@]([H])(C([H])([H])O[H])O%10)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O9)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O8CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
Mol Log P
-3.571999999999993
Version
v1,v2
In Ch Ikey
VUEGHZSQVJADCO-DUAOLUDCSA-N
Ob Score
4.060346
Suppress
0
Tcm Name
川续断
Tcm Name2
CHUAN XU DUAN
Mol2 Path
/TCM_database/2003_3d_all/3444.mol2
Reference
211
Num Hdonors
16
Tcm Name En
HimaIayan TeaseI
Drug Likeness
0.045
Num Hacceptors
27
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
Molecular Weight
1236.610
Molecular Weight
1399.52
Molecular Formula
C59H96O27
Molecular Formula
C59H96O27C59H96O27;C65H106O32
Molecular Formula
C59H96O27
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.045