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
- 20868
- Core Entity Id
- 26377
- Source Entity Count
- 1
- Preferred Name
- Gymnoside x
- Name En
- Pubchem Id
- 11586164
- 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=CC6=CC=CC=C6)O
- Molecular Formula
- C51H64O24
- Molecular Weight
- 1061.0490
- Inchikey
- VNORMJNLBQYATD-VIAIADOOSA-N
- Inchi
- InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/b18-13-/t33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,51-/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=C\C6=CC=CC=C6)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3428
- Num H Donors
- 10
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.0320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gymnoside X
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymnoside x
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gymnoside x
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gymnoside x
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028586
Npass
NPC100950
Tcmid
9112
Pub Chem
11586164
Tcmbank
TCMBANKIN050329
Etcm Ingredient
Gymnoside X
Itcmdb Generated
ITX-INGREDIENT-AF641D06D7F9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/b18-13-/t33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,51-/m1/s1
Mol Wt
1061.049000000001
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=CC6=CC=CC=C6)O
Mol Log P
-1.342799999999987
In Ch Ikey
VNORMJNLBQYATD-VIAIADOOSA-N
Mol2 Path
/TCM_database/2007_3d_all/09113.mol2
Reference
2089
Num Hdonors
10
Drug Likeness
0.032
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=C\C6=CC=CC=C6)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=CC6=CC=CC=C6)O
Molecular Weight
1060.380
Molecular Weight
1061 g/mol
Molecular Formula
C51H64O24
Molecular Formula
C51H64O24
Molecular Formula
C51H64O24
Num Rotatable Bonds
22
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.032