Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13184
- Core Entity Id
- 17822
- Source Entity Count
- 1
- Preferred Name
- Bupleuroside ix
- Name En
- Pubchem Id
- 10417870
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
- Molecular Formula
- C43H72O13
- Molecular Weight
- 797.0360
- Inchikey
- JVUSSFLOGJOFHV-UGBULOSSSA-N
- Inchi
- InChI=1S/C43H72O13/c1-21-29(47)34(56-36-32(50)31(49)30(48)25(19-44)54-36)33(51)37(53-21)55-28-11-12-40(6)26(39(28,4)5)10-13-41(7)35(40)24(52-9)16-22-23-17-38(2,3)14-15-43(23,20-45)27(46)18-42(22,41)8/h16,21,23-37,44-51H,10-15,17-20H2,1-9H3/t21-,23?,24?,25-,26?,27+,28+,29-,30-,31+,32-,33-,34+,35?,36+,37+,40+,41-,42-,43-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3C(C=C5[C@]4(C[C@@H]([C@@]6(C5CC(CC6)(C)C)CO)O)C)OC)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
- 2.4130
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1380
- Polar Surface Area
- 228.0000
- Molecular Volume
- 576.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bupleuroside IX
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bupleuroside ix
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bupleuroside ix
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bupleuroside IX
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
紫胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sickle-leaved Hare’s-ear
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫胡ZI HUSickle-leaved Hare’s-ear
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019041
Npass
NPC223312
Tcmid
2756
Pub Chem
10417870
Tcmbank
TCMBANKIN044288
Etcm Ingredient
bupleuroside IX
Itcmdb Generated
ITX-INGREDIENT-B120967BA646
Attributes
Merged source attributes and domain-specific metadata.
Alog P
1
In Ch I
InChI=1S/C43H72O13/c1-21-29(47)34(56-36-32(50)31(49)30(48)25(19-44)54-36)33(51)37(53-21)55-28-11-12-40(6)26(39(28,4)5)10-13-41(7)35(40)24(52-9)16-22-23-17-38(2,3)14-15-43(23,20-45)27(46)18-42(22,41)8/h16,21,23-37,44-51H,10-15,17-20H2,1-9H3/t21-,23?,24?,25-,26?,27+,28+,29-,30-,31+,32-,33-,34+,35?,36+,37+,40+,41-,42-,43-/m1/s1
Mol Wt
797.0360000000006
37 Flag
37
C Count
43
Mol Log P
2.413000000000004
N Count
0
O Count
14
P Count
0
S Count
0
In Ch Ikey
JVUSSFLOGJOFHV-UGBULOSSSA-N
Tcm Name
紫胡
Tcm Name2
ZI HU
Mol2 Path
/TCM_database/2007_3d_all/02756.mol2
Reference
2247
Num Hdonors
8
Tcm Name En
Sickle-leaved Hare’s-ear
Num H Donors
9
Drug Likeness
0.138
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3C(C=C5[C@]4(C[C@@H]([C@@]6(C5CC(CC6)(C)C)CO)O)C)OC)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)C)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Molecular Weight
796.500
Molecular Volume
576
Molecular Weight
813
Molecular Formula
C43H72O13
Molecular Formula
C43H72O13
Num Rotatable Bonds
7
Num Rotatable Bonds
8
Molecular Polar Surface Area
228
Fda Maximum Daily Dose (Fdamdd)
0.875
Quantitative Estimate Of Drug Likeness（Qed）
0.138