ITCMDBv1
IngredientID 4166

3beta-{o-alpha-l-rhamnopyranosyl-(1-4)-o-alpha-l-rhamnopyranosyl-(1-4)-[o-alpha-l-rhamno-pyranosyl-(1-2)-o-beta-d-glucopyranosyl(1-4)-o-beta-d-glucuronopyranosyl]}-16alpha-hydroxy-13beta,28-epoxyoleahane

C60H98O26

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Relationship Network

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4166
Core Entity Id
7817
Source Entity Count
1
Preferred Name
3beta-{o-alpha-l-rhamnopyranosyl-(1-4)-o-alpha-l-rhamnopyranosyl-(1-4)-[o-alpha-l-rhamno-pyranosyl-(1-2)-o-beta-d-glucopyranosyl(1-4)-o-beta-d-glucuronopyranosyl]}-16alpha-hydroxy-13beta,28-epoxyoleahane
Name En
Pubchem Id
162837578
Smiles Canonical
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6CC[C@@]7(C)[C@H](CC[C@]8(C)[C@H]7CC[C@]79OC[C@@]%10(CCC(C)(C)C[C@H]%107)[C@H](O)C[C@]98C)C6(C)C)O[C@@H]5C(=O)O)O[C@@H]4CO)O[C@H]3C)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Molecular Formula
C60H98O26
Molecular Weight
1234.6300
Inchikey
QDIKLNVINRCYGV-WXAMVUDHSA-N
Inchi
InChI=1S/C60H98O26/c1-23-32(63)34(65)39(70)49(77-23)85-46-35(66)33(64)24(2)78-53(46)82-43-25(3)79-50(40(71)36(43)67)83-44-26(21-61)80-51(41(72)37(44)68)84-45-38(69)42(73)52(86-47(45)48(74)75)81-31-13-14-56(8)27(55(31,6)7)11-15-57(9)28(56)12-16-60-29-19-54(4,5)17-18-59(29,22-76-60)30(62)20-58(57,60)10/h23-47,49-53,61-73H,11-22H2,1-10H3,(H,74,75)/t23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44+,45-,46+,47-,49-,50-,51-,52+,53-,56-,57+,58-,59+,60-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-0.6000
Num H Donors
14
Num H Acceptors
26
Num Rotatable Bonds
12
Drug Likeness
Polar Surface Area
402.0000
Molecular Volume
Alogp

Names

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

Name
3beta-{O-alpha-L-Rhamnopyranosyl-(1-4)-O-alpha-L-rhamnopyranosyl-(1-4)-[O-alpha-L-rhamno-pyranosyl-(1-2)-O-beta-D-glucopyranosyl(1-4)-O-beta-D-glucuronopyranosyl]}-16alpha-hydroxy-13beta,28-epoxyoleahane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-{O-alpha-L-Rhamnopyranosyl-(1-4)-O-alpha-L-rhamnopyranosyl-(1-4)-[O-alpha-L-rhamno-pyranosyl-(1-2)-O-beta-D-glucopyranosyl(1-4)-O-beta-D-glucuronopyranosyl]}-16alpha-hydroxy-13beta,28-epoxyoleahane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-{o-alpha-l-rhamnopyranosyl-(1-4)-o-alpha-l-rhamnopyranosyl-(1-4)-[o-alpha-l-rhamno-pyranosyl-(1-2)-o-beta-d-glucopyranosyl(1-4)-o-beta-d-glucuronopyranosyl]}-16alpha-hydroxy-13beta,28-epoxyoleahane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta-{o-alpha-l-rhamnopyranosyl-(1-4)-o-alpha-l-rhamnopyranosyl-(1-4)-[o-alpha-l-rhamno-pyranosyl-(1-2)-o-beta-d-glucopyranosyl(1-4)-o-beta-d-glucuronopyranosyl]}-16alpha-hydroxy-13beta,28-epoxyoleahane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
刺五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyprickle Acanthopanax
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

刺五加CI WU JIAManyprickle Acanthopanax

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008287
Tcmid
31908
Tcmbank
TCMBANKIN048533
Etcm Ingredient
3beta-{O-alpha-L-Rhamnopyranosyl-(1-4)-O-alpha-L-rhamnopyranosyl-(1-4)-[O-alpha-L-rhamno-pyranosyl-(1-2)-O-beta-D-glucopyranosyl(1-4)-O-beta-D-glucuronopyranosyl]}-16alpha-hydroxy-13beta,28-epoxyoleahane
Itcmdb Generated
ITX-INGREDIENT-759A1393BBA4

Attributes

Merged source attributes and domain-specific metadata.

Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[C@]1([H])[C@]4(OC2([H])[H])[C@](C([H])([H])[H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])(C([H])( [H])[H])[C@@]([H])(O[C@]([H])(O[C@]5([H])C(=O)O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[C@]([H])(O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]6([H])O[C@]([H])(O[C@@]7([H])C([H])( [H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]([H])(O[C@@]8([H])C([H])([H])[H])[C@]([H])(O[C@]([H])(O[C@@]9([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@ ]8([H])O[H])C([H])([H])C%10([H])[H])[C@]%10%11C([H])([H])[H])[C@@]%11([H])C([H])([H])C4([H])[H])C([H])([H])[C@@]3([H])O[H]
Tcm Name
刺五加
Tcm Name2
CI WU JIA
Mol2 Path
/TCM_database/2003_3d_all/7305.mol2
Reference
2
Tcm Name En
Manyprickle Acanthopanax
Molecular Weight
1234.630
Molecular Formula
C60H98O26
Molecular Formula
C60H98O26
Molecular Formula
C60H98O26
Fda Maximum Daily Dose (Fdamdd)
0.388
Quantitative Estimate Of Drug Likeness（Qed）
0.100