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
- 19088
- Core Entity Id
- 24396
- Source Entity Count
- 1
- Preferred Name
- Fallaxose e
- Name En
- Pubchem Id
- 101707482
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC(=C(C=C6)O)OC)COC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C59H74O34
- Molecular Weight
- 1327.2070
- Inchikey
- KCGWRMZNGGOXKP-DVNJQKDJSA-N
- Inchi
- InChI=1S/C59H74O34/c1-25(63)81-22-36-42(70)50(88-55-47(75)45(73)40(68)33(19-60)84-55)49(77)57(86-36)89-51-43(71)37(23-82-38(66)15-11-26-9-13-29(64)31(17-26)79-2)87-58(52(51)90-56-48(76)46(74)41(69)34(20-61)85-56)93-59(24-83-39(67)16-12-27-10-14-30(65)32(18-27)80-3)53(44(72)35(21-62)92-59)91-54(78)28-7-5-4-6-8-28/h4-18,33-37,40-53,55-58,60-62,64-65,68-77H,19-24H2,1-3H3/b15-11+,16-12+/t33-,34-,35-,36-,37-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+,52-,53+,55+,56+,57+,58-,59+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.5305
- Num H Donors
- 15
- Num H Acceptors
- 34
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fallaxose e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fallaxose e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fallaxose e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026353
Npass
NPC169188
Tcmid
7712
Pub Chem
101707482
Tcmbank
TCMBANKIN047427
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H74O34/c1-25(63)81-22-36-42(70)50(88-55-47(75)45(73)40(68)33(19-60)84-55)49(77)57(86-36)89-51-43(71)37(23-82-38(66)15-11-26-9-13-29(64)31(17-26)79-2)87-58(52(51)90-56-48(76)46(74)41(69)34(20-61)85-56)93-59(24-83-39(67)16-12-27-10-14-30(65)32(18-27)80-3)53(44(72)35(21-62)92-59)91-54(78)28-7-5-4-6-8-28/h4-18,33-37,40-53,55-58,60-62,64-65,68-77H,19-24H2,1-3H3/b15-11+,16-12+/t33-,34-,35-,36-,37-,40-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+,52-,53+,55+,56+,57+,58-,59+/m1/s1
Mol Wt
1327.207000000001
Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC(=C(C=C6)O)OC)COC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Mol Log P
-5.530499999999978
In Ch Ikey
KCGWRMZNGGOXKP-DVNJQKDJSA-N
Mol2 Path
/TCM_database/2007_3d_all/07713.mol2
Reference
2184
Num Hdonors
15
Drug Likeness
0.021
Num Hacceptors
34
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)COC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC(=C(C=C6)O)OC)COC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Weight
1327.2 g/mol
Molecular Formula
C59H74O34
Molecular Formula
C59H74O34
Num Rotatable Bonds
25