Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22768
- Core Entity Id
- 28492
- Source Entity Count
- 1
- Preferred Name
- Isomitraphyllicacid(16→1)-beta-d-glucopyranosylester
- Name En
- Pubchem Id
- 5318602
- Smiles Canonical
- c1([H])c([H])c([C@]2(C([H])([H])C([H])([H])N(C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])OC([H])=C3C(=O)O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)[C@]3( [H])C5([H])[H])[C@]25[H])C(=O)N6[H])c6c([H])c1[H]
- Molecular Formula
- C26H32N2O9
- Molecular Weight
- 516.5470
- Inchikey
- DQNBYWJZUKFSFE-NYXLBSHZSA-N
- Inchi
- InChI=1S/C26H32N2O9/c1-12-14-9-28-7-6-26(16-4-2-3-5-17(16)27-25(26)34)19(28)8-13(14)15(11-35-12)23(33)37-24-22(32)21(31)20(30)18(10-29)36-24/h2-5,11-14,18-22,24,29-32H,6-10H2,1H3,(H,27,34)/t12?,13?,14?,18-,19?,20-,21+,22-,24+,26?/m1/s1
- Isomeric Smiles
- CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6NC4=O
- Cas Id
- Ob Score
- Mol Logp
- -0.7674
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomitraphyllic acid (16-1)-beta-D-glucopyranosyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isomitraphyllic acid (16-1)-beta-D-glucopyranosyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isomitraphyllic acid(16-1)-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomitraphyllic acid(16-1)-beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Isomitraphyllic acid (16-1)-beta-D-glucopyranosyl esterIsomitraphyllic acid(16-1)-beta-d-glucopyranosyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030945HBIN030946
Tcmid
11535148803136031699
Pub Chem
5318602
Tcmbank
TCMBANKIN017748
Etcm Ingredient
Isomitraphyllic acid (16-1)-beta-D-glucopyranosyl ester
Itcmdb Generated
ITX-INGREDIENT-6CCAD2342DBEITX-INGREDIENT-D5F050EC9643
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32N2O9/c1-12-14-9-28-7-6-26(16-4-2-3-5-17(16)27-25(26)34)19(28)8-13(14)15(11-35-12)23(33)37-24-22(32)21(31)20(30)18(10-29)36-24/h2-5,11-14,18-22,24,29-32H,6-10H2,1H3,(H,27,34)/t12?,13?,14?,18-,19?,20-,21+,22-,24+,26?/m1/s1
Mol Wt
516.5470000000001
Smiles
c1([H])c([H])c([C@]2(C([H])([H])C([H])([H])N(C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])OC([H])=C3C(=O)O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)[C@]3(
[H])C5([H])[H])[C@]25[H])C(=O)N6[H])c6c([H])c1[H]
Mol Log P
-0.7673999999999979
In Ch Ikey
DQNBYWJZUKFSFE-NYXLBSHZSA-N
Tcm Name
华钩藤
Tcm Name2
HUA GOU TENG
Mol2 Path
/TCM_database/2003_3d_all/4464.mol2
Reference
287
Num Hdonors
5
Tcm Name En
Chinese GambirpIant
Drug Likeness
0.323
Num Hacceptors
10
Isomeric Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6NC4=O
Canonical Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6NC4=O
Molecular Weight
516.210
Molecular Formula
C26H32N2O9
Molecular Formula
C26H32N2O9
Molecular Formula
C26H32N2O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.323