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
- 22487
- Core Entity Id
- 28178
- Source Entity Count
- 1
- Preferred Name
- Isochestanin
- Name En
- Pubchem Id
- 14057205
- Smiles Canonical
- C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
- Molecular Formula
- C40H42O26
- Molecular Weight
- 938.7500
- Inchikey
- UJJJMPAJSVUXAT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C40H42O26/c41-8-23-26(51)28(53)31(56)39(62-23)65-35-17(44)1-12(2-18(35)45)10-60-37(58)14-5-21(48)34(22(49)6-14)64-33-15(7-16(43)25(50)30(33)55)38(59)61-11-13-3-19(46)36(20(47)4-13)66-40-32(57)29(54)27(52)24(9-42)63-40/h1-7,23-24,26-29,31-32,39-57H,8-11H2
- Isomeric Smiles
- C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0993
- Num H Donors
- 17
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isochestanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isochestanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isochestanin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030578
Tcmid
11323
Pub Chem
14057205
Tcmbank
TCMBANKIN040665
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H42O26/c41-8-23-26(51)28(53)31(56)39(62-23)65-35-17(44)1-12(2-18(35)45)10-60-37(58)14-5-21(48)34(22(49)6-14)64-33-15(7-16(43)25(50)30(33)55)38(59)61-11-13-3-19(46)36(20(47)4-13)66-40-32(57)29(54)27(52)24(9-42)63-40/h1-7,23-24,26-29,31-32,39-57H,8-11H2
Mol Wt
938.7500000000008
Smiles
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
Mol Log P
-2.0993
In Ch Ikey
UJJJMPAJSVUXAT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11326.mol2
Reference
660
Num Hdonors
17
Drug Likeness
0.048
Num Hacceptors
26
Isomeric Smiles
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O
Molecular Weight
938.7 g/mol
Molecular Formula
C40H42O26
Molecular Formula
C40H42O26
Num Rotatable Bonds
14