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
- 21741
- Core Entity Id
- 27352
- Source Entity Count
- 1
- Preferred Name
- Hydrocotyloside v
- Name En
- Pubchem Id
- 21576240
- 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)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
- Molecular Formula
- C59H96O27
- Molecular Weight
- 1237.3900
- Inchikey
- XRVVDCNBQPJWQV-PAWMKAGNSA-N
- Inchi
- InChI=1S/C59H96O27/c1-23(2)49(76)86-47-48(79-24(3)63)59(22-62)26(17-54(47,4)5)25-11-12-32-56(8)15-14-33(55(6,7)31(56)13-16-57(32,9)58(25,10)45(74)46(59)75)83-53-44(85-52-41(72)38(69)36(67)29(19-61)81-52)42(73)43(84-51-40(71)37(68)35(66)28(18-60)80-51)30(82-53)21-78-50-39(70)34(65)27(64)20-77-50/h11,23,26-48,50-53,60-62,64-75H,12-22H2,1-10H3/t26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46+,47-,48-,50-,51-,52-,53-,56-,57+,58-,59-/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)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -3.2619
- Num H Donors
- 15
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrocotyloside V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrocotyloside v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydrocotyloside v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hydrocotyloside v
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029669
Npass
NPC126585
Tcmid
9713
Pub Chem
21576240
Tcmbank
TCMBANKIN038326
Etcm Ingredient
Hydrocotyloside V
Itcmdb Generated
ITX-INGREDIENT-C703FC08525B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H96O27/c1-23(2)49(76)86-47-48(79-24(3)63)59(22-62)26(17-54(47,4)5)25-11-12-32-56(8)15-14-33(55(6,7)31(56)13-16-57(32,9)58(25,10)45(74)46(59)75)83-53-44(85-52-41(72)38(69)36(67)29(19-61)81-52)42(73)43(84-51-40(71)37(68)35(66)28(18-60)80-51)30(82-53)21-78-50-39(70)34(65)27(64)20-77-50/h11,23,26-48,50-53,60-62,64-75H,12-22H2,1-10H3/t26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46+,47-,48-,50-,51-,52-,53-,56-,57+,58-,59-/m0/s1
Mol Wt
1237.390000000001
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)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
Mol Log P
-3.26189999999999
In Ch Ikey
XRVVDCNBQPJWQV-PAWMKAGNSA-N
Mol2 Path
/TCM_database/2007_3d_all/09714.mol2
Reference
3013
Num Hdonors
15
Drug Likeness
0.043
Num Hacceptors
27
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)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)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)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
Molecular Weight
1236.610
Molecular Weight
1237.4 g/mol
Molecular Formula
C59H96O27
Molecular Formula
C59H96O27
Molecular Formula
C59H96O27
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.395
Quantitative Estimate Of Drug Likeness（Qed）
0.043