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
- 19084
- Core Entity Id
- 24391
- Source Entity Count
- 1
- Preferred Name
- Fallaxose c
- Name En
- Pubchem Id
- 101707480
- 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)O)O)O
- Molecular Formula
- C51H60O27
- Molecular Weight
- 1105.0140
- Inchikey
- REEHLPRAHRYJDD-OFXXNLKXSA-N
- Inchi
- InChI=1S/C51H60O27/c1-24(55)68-22-33-37(61)40(64)42(66)49(72-33)74-44-43(73-35(59)18-12-26-9-15-29(57)16-10-26)32(21-54)71-50(45(44)75-48-41(65)39(63)36(60)30(19-52)70-48)78-51(23-69-34(58)17-11-25-7-13-28(56)14-8-25)46(38(62)31(20-53)77-51)76-47(67)27-5-3-2-4-6-27/h2-18,30-33,36-46,48-50,52-54,56-57,60-66H,19-23H2,1H3/b17-11+,18-12+/t30-,31-,32-,33-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,48+,49+,50-,51+/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)O)O)O
- Cas Id
- 193814-93-6
- Ob Score
- Mol Logp
- -3.3719
- Num H Donors
- 12
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.0300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fallaxose C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fallaxose C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fallaxose c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fallaxose c
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.
Cas
193814-93-6
Herb
HBIN026349
Npass
NPC285318
Tcmid
7710
Tcm Id
4399
Pub Chem
101707480
Tcmbank
TCMBANKIN046756
Etcm Ingredient
Fallaxose C
Itcmdb Generated
ITX-INGREDIENT-A6402DEC04CB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H60O27/c1-24(55)68-22-33-37(61)40(64)42(66)49(72-33)74-44-43(73-35(59)18-12-26-9-15-29(57)16-10-26)32(21-54)71-50(45(44)75-48-41(65)39(63)36(60)30(19-52)70-48)78-51(23-69-34(58)17-11-25-7-13-28(56)14-8-25)46(38(62)31(20-53)77-51)76-47(67)27-5-3-2-4-6-27/h2-18,30-33,36-46,48-50,52-54,56-57,60-66H,19-23H2,1H3/b17-11+,18-12+/t30-,31-,32-,33-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,48+,49+,50-,51+/m1/s1
Mol Wt
1105.014000000001
Cas Id
193814-93-6
Mol Log P
-3.37189999999998
In Ch Ikey
REEHLPRAHRYJDD-OFXXNLKXSA-N
Tcm Name
假黄花远志
Tcm Name2
JIA HUANG HUA YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/07711.mol2
Reference
2184
Num Hdonors
12
Tcm Name En
Fasle Yellowflower Milkwort*
Drug Likeness
0.03
Num Hacceptors
27
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)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)O)O)O
Molecular Weight
1104.330
Molecular Weight
1105.01
Molecular Formula
C51H60O27
Molecular Formula
C51H60O27
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.030