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
- 21740
- Core Entity Id
- 27351
- Source Entity Count
- 1
- Preferred Name
- Hydrocotyloside iv
- Name En
- Pubchem Id
- 21576239
- 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)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
- Molecular Formula
- C54H86O24
- Molecular Weight
- 1119.2580
- Inchikey
- MUQUZZZDONMTMK-KMRUFTLVSA-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(35(64)34(63)37(75-48)44(68)69)77-47-38(33(62)31(60)26(19-56)73-47)76-46-36(65)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)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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 IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrocotyloside iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydrocotyloside iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hydrocotyloside iv
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029668
Npass
NPC211151
Tcmid
9712
Pub Chem
21576239
Tcmbank
TCMBANKIN046760
Etcm Ingredient
Hydrocotyloside IV
Itcmdb Generated
ITX-INGREDIENT-21492A6D3B30
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(35(64)34(63)37(75-48)44(68)69)77-47-38(33(62)31(60)26(19-56)73-47)76-46-36(65)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
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)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C
Mol Log P
-1.632899999999985
In Ch Ikey
MUQUZZZDONMTMK-KMRUFTLVSA-N
Mol2 Path
/TCM_database/2007_3d_all/09713.mol2
Reference
3013
Num Hdonors
13
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)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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)O)OC7C(C(C(C(O7)CO)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
Molecular Formula
C54H86O24
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.749
Quantitative Estimate Of Drug Likeness（Qed）
0.056