ITCMDBv1
IngredientID 19087

Fallaxose d

C52H62O28

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19087
Core Entity Id
24395
Source Entity Count
1
Preferred Name
Fallaxose d
Name En
Pubchem Id
101707481
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)CO)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)O
Molecular Formula
C52H62O28
Molecular Weight
1135.0400
Inchikey
NMFKPUBLPMLUGL-VTHCMVDQSA-N
Inchi
InChI=1S/C52H62O28/c1-24(56)70-22-34-38(62)41(65)43(67)50(74-34)76-45-44(75-36(60)17-12-26-10-15-29(58)30(18-26)69-2)33(21-55)73-51(46(45)77-49-42(66)40(64)37(61)31(19-53)72-49)80-52(23-71-35(59)16-11-25-8-13-28(57)14-9-25)47(39(63)32(20-54)79-52)78-48(68)27-6-4-3-5-7-27/h3-18,31-34,37-47,49-51,53-55,57-58,61-67H,19-23H2,1-2H3/b16-11+,17-12+/t31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47+,49+,50+,51-,52+/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)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O
Cas Id
Ob Score
Mol Logp
-3.3633
Num H Donors
12
Num H Acceptors
28
Num Rotatable Bonds
21
Drug Likeness
0.0280
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Fallaxose D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fallaxose d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fallaxose d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
假黄花远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA HUANG HUA YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fasle Yellowflower Milkwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

假黄花远志JIA HUANG HUA YUAN ZHIFasle Yellowflower Milkwort*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026352
Npass
NPC282544
Tcmid
7711
Pub Chem
101707481
Tcmbank
TCMBANKIN041091

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C52H62O28/c1-24(56)70-22-34-38(62)41(65)43(67)50(74-34)76-45-44(75-36(60)17-12-26-10-15-29(58)30(18-26)69-2)33(21-55)73-51(46(45)77-49-42(66)40(64)37(61)31(19-53)72-49)80-52(23-71-35(59)16-11-25-8-13-28(57)14-9-25)47(39(63)32(20-54)79-52)78-48(68)27-6-4-3-5-7-27/h3-18,31-34,37-47,49-51,53-55,57-58,61-67H,19-23H2,1-2H3/b16-11+,17-12+/t31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47+,49+,50+,51-,52+/m1/s1
Mol Wt
1135.04
Mol Log P
-3.36329999999998
In Ch Ikey
NMFKPUBLPMLUGL-VTHCMVDQSA-N
Tcm Name
假黄花远志
Tcm Name2
JIA HUANG HUA YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/07712.mol2
Reference
2184
Num Hdonors
12
Tcm Name En
Fasle Yellowflower Milkwort*
Drug Likeness
0.028
Num Hacceptors
28
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)CO)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)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)CO)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)O
Molecular Weight
1135 g/mol
Molecular Formula
C52H62O28
Num Rotatable Bonds
21