Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26047
- Core Entity Id
- 32142
- Source Entity Count
- 1
- Preferred Name
- Methyl 2-o-methyl platyconate a
- Name En
- Pubchem Id
- 11968765
- Smiles Canonical
- [C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([ H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C(=O)O[C@@]4([H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(OC([H])([H])[C@]7(O[H])C([H])( [H])O[H])[C@]7([H])O[H])[C@]([H])(O[H])C([H])([H])O6)[C@]([H])(C([H])([H])[H])O5)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O4)[C@]([H])(O[H])C8([H])[H])[C@@]89C([H])([H])[H])[C@@]9(C([H])([H])[H])C([ H])([H])C%10([H])[H])[C@@]%10([H])[C@@]2(C([H])([H])O[H])C(=O)OC([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
- Molecular Formula
- C59H94O29
- Molecular Weight
- 1267.3720
- Inchikey
- PASIPMWXPSWNQC-YEVDNZAPSA-N
- Inchi
- InChI=1S/C59H94O29/c1-24-41(84-46-40(72)42(28(64)20-79-46)85-50-44(73)57(76,21-61)23-81-50)37(69)39(71)47(82-24)86-43-34(66)27(63)19-80-49(43)88-52(75)58-14-13-53(2,3)15-26(58)25-9-10-31-54(4)16-29(77-7)45(87-48-38(70)36(68)35(67)30(18-60)83-48)59(22-62,51(74)78-8)32(54)11-12-55(31,5)56(25,6)17-33(58)65/h9,24,26-50,60-73,76H,10-23H2,1-8H3/t24-,26?,27-,28+,29?,30+,31?,32?,33?,34-,35+,36-,37-,38+,39+,40+,41-,42-,43+,44-,45?,46-,47-,48-,49-,50-,54?,55?,56?,57?,58?,59?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)C(=O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H](C(CO1)(CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.5434
- Num H Donors
- 15
- Num H Acceptors
- 29
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 2-O-methyl platyconate A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 2-O-methyl platyconate A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl 2-o-methyl platyconate a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 2-o-methyl platyconate a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
桔梗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIE GENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桔梗JIE GENG
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034966
Npass
NPC266328
Tcmid
31664
Pub Chem
11968765
Tcmbank
TCMBANKIN024217
Etcm Ingredient
Methyl 2-O-methyl platyconate A
Itcmdb Generated
ITX-INGREDIENT-549BC07E9B98ITX-INGREDIENT-ACFFDC893E22
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H94O29/c1-24-41(84-46-40(72)42(28(64)20-79-46)85-50-44(73)57(76,21-61)23-81-50)37(69)39(71)47(82-24)86-43-34(66)27(63)19-80-49(43)88-52(75)58-14-13-53(2,3)15-26(58)25-9-10-31-54(4)16-29(77-7)45(87-48-38(70)36(68)35(67)30(18-60)83-48)59(22-62,51(74)78-8)32(54)11-12-55(31,5)56(25,6)17-33(58)65/h9,24,26-50,60-73,76H,10-23H2,1-8H3/t24-,26?,27-,28+,29?,30+,31?,32?,33?,34-,35+,36-,37-,38+,39+,40+,41-,42-,43+,44-,45?,46-,47-,48-,49-,50-,54?,55?,56?,57?,58?,59?/m0/s1
Mol Wt
1267.372000000001
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([
H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C(=O)O[C@@]4([H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(OC([H])([H])[C@]7(O[H])C([H])(
[H])O[H])[C@]7([H])O[H])[C@]([H])(O[H])C([H])([H])O6)[C@]([H])(C([H])([H])[H])O5)[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])O4)[C@]([H])(O[H])C8([H])[H])[C@@]89C([H])([H])[H])[C@@]9(C([H])([H])[H])C([
H])([H])C%10([H])[H])[C@@]%10([H])[C@@]2(C([H])([H])O[H])C(=O)OC([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Mol Log P
-4.543399999999996
In Ch Ikey
PASIPMWXPSWNQC-YEVDNZAPSA-N
Tcm Name
桔梗
Tcm Name2
JIE GENG
Mol2 Path
/TCM_database/2003_3d_all/5769.mol2
Reference
1382
Num Hdonors
15
Drug Likeness
0.042
Num Hacceptors
29
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)C(=O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H](C(CO1)(CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)C(=O)OC)OC8C(C(C(C(O8)CO)O)O)O)OC)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O
Molecular Weight
1266.590
Molecular Formula
C59H94O29
Molecular Formula
C59H94O29
Molecular Formula
C59H94O29
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.858
Quantitative Estimate Of Drug Likeness（Qed）
0.042