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
- 21739
- Core Entity Id
- 27350
- Source Entity Count
- 1
- Preferred Name
- Hydrocotyloside iii
- Name En
- Pubchem Id
- 21576238
- Smiles Canonical
- CC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
- Molecular Formula
- C54H86O24
- Molecular Weight
- 1119.2580
- Inchikey
- QFMNMKMDSUMRLZ-FISRWMIVSA-N
- Inchi
- InChI=1S/C54H86O24/c1-21(2)45(70)78-42-43(71-22(3)58)54(20-57)24(17-49(42,4)5)23-11-12-28-51(8)15-14-29(50(6,7)27(51)13-16-52(28,9)53(23,10)40(66)41(54)67)74-48-39(77-47-35(64)33(62)31(60)26(19-56)73-47)37(36(65)38(76-48)44(68)69)75-46-34(63)32(61)30(59)25(18-55)72-46/h11,21,24-43,46-48,55-57,59-67H,12-20H2,1-10H3,(H,68,69)/t24-,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,46-,47-,48+,51-,52+,53-,54-/m0/s1
- Isomeric Smiles
- CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -1.6329
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrocotyloside III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrocotyloside III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydrocotyloside iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydrocotyloside iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
天胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN HU SUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lawn Pennywort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
天胡荽TIAN HU SUILawn Pennywort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029667
Npass
NPC58126
Tcmid
9711
Pub Chem
21576238
Tcmbank
TCMBANKIN038716
Etcm Ingredient
Hydrocotyloside III
Itcmdb Generated
ITX-INGREDIENT-97C665DABAE4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H86O24/c1-21(2)45(70)78-42-43(71-22(3)58)54(20-57)24(17-49(42,4)5)23-11-12-28-51(8)15-14-29(50(6,7)27(51)13-16-52(28,9)53(23,10)40(66)41(54)67)74-48-39(77-47-35(64)33(62)31(60)26(19-56)73-47)37(36(65)38(76-48)44(68)69)75-46-34(63)32(61)30(59)25(18-55)72-46/h11,21,24-43,46-48,55-57,59-67H,12-20H2,1-10H3,(H,68,69)/t24-,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,46-,47-,48+,51-,52+,53-,54-/m0/s1
Mol Wt
1119.258000000001
Mol Log P
-1.632899999999986
In Ch Ikey
QFMNMKMDSUMRLZ-FISRWMIVSA-N
Tcm Name
天胡荽
Tcm Name2
TIAN HU SUI
Mol2 Path
/TCM_database/2007_3d_all/09712.mol2
Reference
3013
Num Hdonors
13
Tcm Name En
Lawn Pennywort
Drug Likeness
0.056
Num Hacceptors
23
Isomeric Smiles
CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C
Canonical Smiles
CC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Molecular Weight
1118.550
Molecular Weight
1119.2 g/mol
Molecular Formula
C54H86O24
Molecular Formula
C54H86O24
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.804
Quantitative Estimate Of Drug Likeness（Qed）
0.056