ITCMDBv1
IngredientID 13185

Bupleuroside vi

C41H68O14

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13185
Core Entity Id
17825
Source Entity Count
1
Preferred Name
Bupleuroside vi
Name En
Pubchem Id
6324860
Smiles Canonical
O1[C@](O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H] )[C@@]4(C([H])([H])O[H])[C@@]([H])(O[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@@]3(C([H])([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]2([H] )O[H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]
Molecular Formula
C41H68O14
Molecular Weight
784.9810
Inchikey
LRSZCABOCNICES-PFICTPMUSA-N
Inchi
InChI=1S/C41H68O14/c1-20-27(46)32(55-33-30(49)29(48)28(47)23(16-42)53-33)31(50)34(52-20)54-26-9-10-37(4)24(38(26,5)18-43)8-11-39(6)35(37)51-17-22-21-14-36(2,3)12-13-41(21,19-44)25(45)15-40(22,39)7/h17,20-21,23-35,42-50H,8-16,18-19H2,1-7H3/t20-,21?,23-,24?,25?,26+,27+,28-,29+,30-,31-,32+,33+,34+,35?,37+,38+,39-,40-,41?/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3OC=C5[C@]4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.0969
Num H Donors
9
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1650
Polar Surface Area
236.0000
Molecular Volume
558.0000
Alogp
1.0000

Names

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

Name
Bupleuroside vi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bupleuroside vi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bupleuroside VI
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
bupleuroside VI
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

柴胡Bupleurum scorzonerifoliumRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019042
Npass
NPC116997
Tcmid
2754
Pub Chem
6324860
Tcmbank
TCMBANKIN038663
Etcm Ingredient
bupleuroside VI
Itcmdb Generated
ITX-INGREDIENT-27824253E047

Attributes

Merged source attributes and domain-specific metadata.

Alog P
1
In Ch I
InChI=1S/C41H68O14/c1-20-27(46)32(55-33-30(49)29(48)28(47)23(16-42)53-33)31(50)34(52-20)54-26-9-10-37(4)24(38(26,5)18-43)8-11-39(6)35(37)51-17-22-21-14-36(2,3)12-13-41(21,19-44)25(45)15-40(22,39)7/h17,20-21,23-35,42-50H,8-16,18-19H2,1-7H3/t20-,21?,23-,24?,25?,26+,27+,28-,29+,30-,31-,32+,33+,34+,35?,37+,38+,39-,40-,41?/m1/s1
Mol Wt
784.9810000000007
Smiles
O1[C@](O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H] )[C@@]4(C([H])([H])O[H])[C@@]([H])(O[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@@]3(C([H])([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]2([H] )O[H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]
37 Flag
37
C Count
42
Mol Log P
1.096900000000003
N Count
0
O Count
14
P Count
0
S Count
0
In Ch Ikey
LRSZCABOCNICES-PFICTPMUSA-N
Tcm Name
柴胡
Tcm Name2
Bupleurum scorzonerifolium
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/bupleuroside VI.mol2
Reference
2247
Num Hdonors
9
Tcm Name En
Radix Bupleuri
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Num H Donors
9
Drug Likeness
0.165
Num Hacceptors
14
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3OC=C5[C@]4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Num H Acceptors
14
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3OC=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Molecular Weight
784.460
Molecular Volume
558
Molecular Weight
797
Molecular Formula
C41H68O14
Molecular Formula
C42H68O14
Molecular Formula
C41H68O14
Num Rotatable Bonds
7
Num Rotatable Bonds
7
Molecular Polar Surface Area
236
Fda Maximum Daily Dose (Fdamdd)
0.773
Quantitative Estimate Of Drug Likeness（Qed）
0.165