Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12944
- Core Entity Id
- 17556
- Source Entity Count
- 1
- Preferred Name
- Bourneioside a
- Name En
- Pubchem Id
- 101084557
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C42H68O14
- Molecular Weight
- 796.9920
- Inchikey
- ORESVIJUAVPRJL-KMUURRBWSA-N
- Inchi
- InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(18-44)54-36)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(39(4,19-45)25(38)10-13-41(26,40)6)55-35-33(50)31(48)29(46)23(17-43)53-35/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25+,26+,27?,28+,29+,30+,31-,32-,33+,34+,35-,36-,38-,39-,40+,41+,42-/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1446
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bourneioside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bourneioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bourneioside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
西南忍冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI NAN REN DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
South-western Honeysuckle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
西南忍冬XI NAN REN DONGSouth-western Honeysuckle
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018774
Tcmid
2572
Pub Chem
101084557
Tcmbank
TCMBANKIN048867
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(18-44)54-36)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(39(4,19-45)25(38)10-13-41(26,40)6)55-35-33(50)31(48)29(46)23(17-43)53-35/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25+,26+,27?,28+,29+,30+,31-,32-,33+,34+,35-,36-,38-,39-,40+,41+,42-/m0/s1
Mol Wt
796.9920000000008
Mol Log P
1.144600000000001
In Ch Ikey
ORESVIJUAVPRJL-KMUURRBWSA-N
Tcm Name
西南忍冬
Tcm Name2
XI NAN REN DONG
Mol2 Path
/TCM_database/2007_3d_all/02572.mol2
Reference
3986
Num Hdonors
9
Tcm Name En
South-western Honeysuckle
Drug Likeness
0.095
Num Hacceptors
14
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Weight
797 g/mol
Molecular Formula
C42H68O14
Num Rotatable Bonds
8