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
- 24848
- Core Entity Id
- 30814
- Source Entity Count
- 1
- Preferred Name
- Longiside a
- Name En
- Pubchem Id
- 102464033
- Smiles Canonical
- CCC(CCC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)CC(C)C)O)O)O)C)C)C)C(C)C
- Molecular Formula
- C41H70O7
- Molecular Weight
- 675.0040
- Inchikey
- IXFSRUUBBVZJBE-ZVOUFPOCSA-N
- Inchi
- InChI=1S/C41H70O7/c1-10-27(25(4)5)12-11-26(6)30-16-19-41(9)32-14-13-28-22-29(15-18-39(28,7)31(32)17-20-40(30,41)8)47-38-37(45)36(44)35(43)33(48-38)23-46-34(42)21-24(2)3/h13,24-27,29-33,35-38,43-45H,10-12,14-23H2,1-9H3/t26-,27?,29+,30-,31+,32-,33-,35-,36+,37-,38+,39+,40-,41+/m1/s1
- Isomeric Smiles
- CCC(CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(C)C)O)O)O)C)C)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.8361
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longiside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Longiside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
longiside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033526
Tcmid
12972
Pub Chem
102464033
Tcmbank
TCMBANKIN041810
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H70O7/c1-10-27(25(4)5)12-11-26(6)30-16-19-41(9)32-14-13-28-22-29(15-18-39(28,7)31(32)17-20-40(30,41)8)47-38-37(45)36(44)35(43)33(48-38)23-46-34(42)21-24(2)3/h13,24-27,29-33,35-38,43-45H,10-12,14-23H2,1-9H3/t26-,27?,29+,30-,31+,32-,33-,35-,36+,37-,38+,39+,40-,41+/m1/s1
Mol Wt
675.0040000000004
Smiles
CCC(CCC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)CC(C)C)O)O)O)C)C)C)C(C)C
Mol Log P
7.836100000000012
In Ch Ikey
IXFSRUUBBVZJBE-ZVOUFPOCSA-N
Mol2 Path
/TCM_database/2007_3d_all/12978.mol2
Reference
2012
Num Hdonors
3
Drug Likeness
0.143
Num Hacceptors
7
Isomeric Smiles
CCC(CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(C)C)O)O)O)C)C)C)C(C)C
Canonical Smiles
CCC(CCC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)COC(=O)CC(C)C)O)O)O)C)C)C)C(C)C
Molecular Weight
675 g/mol
Molecular Formula
C41H70O7
Molecular Formula
C41H70O7
Num Rotatable Bonds
12