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
- 20867
- Core Entity Id
- 26376
- Source Entity Count
- 1
- Preferred Name
- Gymnoside viii
- Name En
- Pubchem Id
- 11593237
- Smiles Canonical
- CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)OC(=O)C)O
- Molecular Formula
- C44H60O24
- Molecular Weight
- 972.9400
- Inchikey
- NPHDSQQCLBMKFW-SRWUKJQZSA-N
- Inchi
- InChI=1S/C44H60O24/c1-20(2)13-44(68-42-38(57)39(62-22(4)48)33(52)29(67-42)19-59-21(3)47,43(58)61-18-24-7-11-26(12-8-24)64-41-37(56)35(54)32(51)28(16-46)66-41)14-30(49)60-17-23-5-9-25(10-6-23)63-40-36(55)34(53)31(50)27(15-45)65-40/h5-12,20,27-29,31-42,45-46,50-57H,13-19H2,1-4H3/t27-,28-,29-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42+,44-/m1/s1
- Isomeric Smiles
- CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- -3.0363
- Num H Donors
- 10
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.0470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gymnoside VIII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymnoside viii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gymnoside viii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gymnoside viii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028585
Npass
NPC236362
Tcmid
9110
Pub Chem
11593237
Tcmbank
TCMBANKIN045237
Etcm Ingredient
Gymnoside VIII
Itcmdb Generated
ITX-INGREDIENT-34CBC9D340C0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H60O24/c1-20(2)13-44(68-42-38(57)39(62-22(4)48)33(52)29(67-42)19-59-21(3)47,43(58)61-18-24-7-11-26(12-8-24)64-41-37(56)35(54)32(51)28(16-46)66-41)14-30(49)60-17-23-5-9-25(10-6-23)63-40-36(55)34(53)31(50)27(15-45)65-40/h5-12,20,27-29,31-42,45-46,50-57H,13-19H2,1-4H3/t27-,28-,29-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42+,44-/m1/s1
Mol Wt
972.9400000000006
Smiles
CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)OC(=O)C)O
Mol Log P
-3.036299999999985
In Ch Ikey
NPHDSQQCLBMKFW-SRWUKJQZSA-N
Mol2 Path
/TCM_database/2007_3d_all/09111.mol2
Reference
2089
Num Hdonors
10
Drug Likeness
0.047
Num Hacceptors
24
Isomeric Smiles
CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)OC(=O)C)O
Canonical Smiles
CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)OC(=O)C)O
Molecular Weight
972.350
Molecular Weight
972.9 g/mol
Molecular Formula
C44H60O24
Molecular Formula
C44H60O24
Molecular Formula
C44H60O24
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.047