ITCMDBv1
IngredientID 4844

3-o-alpha-lrhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl hederagenin

C41H66O13

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4844
Core Entity Id
8577
Source Entity Count
1
Preferred Name
3-o-alpha-lrhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl hederagenin
Name En
Pubchem Id
163101643
Smiles Canonical
C[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Molecular Formula
C41H66O13
Molecular Weight
767.0000
Inchikey
YAYHXZIREBATMI-ZOSDXZCJSA-N
Inchi
InChI=1S/C41H66O13/c1-20-26(43)28(45)31(32(48)51-20)53-34-30(47)27(44)29(46)33(54-34)52-25-11-12-37(4)23(38(25,5)19-42)10-13-40(7)24(37)9-8-21-22-18-36(2,3)14-16-41(22,35(49)50)17-15-39(21,40)6/h8,20,22-34,42-48H,9-19H2,1-7H3,(H,49,50)/t20-,22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,37+,38+,39-,40-,41+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.0000
Num H Donors
8
Num H Acceptors
13
Num Rotatable Bonds
6
Drug Likeness
Polar Surface Area
216.0000
Molecular Volume
537.0000
Alogp
3.0000

Names

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

Name
3-O-[alpha-L-rhamnopyranosyl-(1-2)- alpha-L-arabinopyranosyl] hederagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-[alpha-L-rhamnopyranosyl-(1-2)- alpha-L-arabinopyranosyl] hederagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-alpha-lrhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl hederagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-alpha-lrhamnopyranosyl-(1→2)-alpha-l-arabinopyranosyl hederagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera hypoglauca
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-O-[alpha-L-rhamnopyranosyl-(1-2)- alpha-L-arabinopyranosyl] hederagenin金银花Lonicera hypoglaucaLonicera confuse2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009083
Tcmid
39941
Tcmbank
TCMBANKIN055144
Etcm Ingredient
3-O-[alpha-L-rhamnopyranosyl-(1-2)- alpha-L-arabinopyranosyl] hederagenin
Itcmdb Generated
ITX-INGREDIENT-A2B57716B2CDITX-INGREDIENT-D4CC8252A540

Attributes

Merged source attributes and domain-specific metadata.

Alog P
3
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@]([H])(O[C@]6([H])O[C@@]([H])([C@]([H])(O[H])O7)[C@@]([H])(O[H])[C@]([H])(O[H]) [C@@]7([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]6([H])O[H]
37 Flag
37
C Count
41
N Count
0
O Count
13
P Count
0
S Count
0
Tcm Name
金银花
Tcm Name2
Lonicera hypoglauca
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera hypoglauca/structure/3-O-[alpha-L-rhamnopyranosyl-(1-2)- alpha-L-arabinopyranosyl] hederagenin.mol2
Tcm Name En
Lonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
8
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
13
Molecular Weight
766.450
Molecular Volume
537
Molecular Weight
767
Molecular Formula
C41H66O13
Molecular Formula
C41H66O13
Num Rotatable Bonds
6
Molecular Polar Surface Area
216
Fda Maximum Daily Dose (Fdamdd)
0.761
Quantitative Estimate Of Drug Likeness（Qed）
0.144