ITCMDBv1
IngredientID 21179

Hellebrin

C36H52O15

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21179
Core Entity Id
26726
Source Entity Count
1
Preferred Name
Hellebrin
Name En
Pubchem Id
131676378
Smiles Canonical
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Formula
C36H52O15
Molecular Weight
724.7970
Inchikey
DCSLTSSPIJWEJN-YRFFWODSSA-N
Inchi
InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-0.7882
Num H Donors
8
Num H Acceptors
15
Num Rotatable Bonds
7
Drug Likeness
0.1270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hellebrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hellebrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hellebrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hellebrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13289-18-4
Role
alias
Source
HERB_v2
Preferred
No
Name
13289-18-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CORELBORIN
Role
alias
Source
HERB_v2
Preferred
No
Name
CORELBORIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
HELLEBRIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
HELLEBRIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hellebrigenin glucorhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hellebrigenin glucorhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Hellebrigenin-gluco-rhamnosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hellebrigenin-gluco-rhamnosid
Role
alias
Source
HERB_v2
Preferred
No
Name
IOS9LBR6II
Role
alias
Source
itcmdb_public
Preferred
No
Name
IOS9LBR6II
Role
alias
Source
HERB_v2
Preferred
No
Name
KORELBORIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
KORELBORIN
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 93134
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 93134
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-IOS9LBR6II
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-IOS9LBR6II
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

13289-18-4CORELBORINHELLEBRIN [MI]Hellebrigenin glucorhamnosideHellebrigenin-gluco-rhamnosidIOS9LBR6IIKORELBORINNSC 93134UNII-IOS9LBR6II

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028981
Tcmid
9329
Tcm Id
1824118242227483805
Pub Chem
131676378441859
Tcmbank
TCMBANKIN028519
Etcm Ingredient
Hellebrin
Itcmdb Generated
ITX-INGREDIENT-7F0EFE26C8C5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1
Mol Wt
724.7970000000007
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
-0.788199999999996
In Ch Ikey
DCSLTSSPIJWEJN-YRFFWODSSA-N
Num Hdonors
8
Drug Likeness
0.127
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
IOS9LBR6IIUNII-IOS9LBR6IIHellebrigenin glucorhamnosideHellebrigenin-gluco-rhamnosid13289-18-4NSC 93134CORELBORINKORELBORINHELLEBRIN [MI]
Molecular Weight
724.330
Molecular Weight
724.8 g/mol
Molecular Formula
C36H52O15
Molecular Formula
C36H52O15
Molecular Formula
C36H52O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.127