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
- 15133
- Core Entity Id
- 19986
- Source Entity Count
- 1
- Preferred Name
- Convallamarogen-3-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 101428641
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)OC17CCC(=C)CO7
- Molecular Formula
- C33H52O9
- Molecular Weight
- 592.7700
- Inchikey
- ALPKMWJQDKWUPZ-BURDXHNCSA-N
- Inchi
- InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h17-30,34-38H,1,5-15H2,2-4H3/t17-,18?,19?,20+,21-,22-,23-,24+,25?,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(C(CC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O[C@]17CCC(=C)CO7
- Cas Id
- Ob Score
- Mol Logp
- 2.5089
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Convallamarogen-3-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Convallamarogen-3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Convallamarogen-3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Convallamarogen-3-O--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021395
Tcmid
4006
Pub Chem
101428641
Etcm Ingredient
Convallamarogen-3-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-9387178C6722
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h17-30,34-38H,1,5-15H2,2-4H3/t17-,18?,19?,20+,21-,22-,23-,24+,25?,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1
Mol Wt
592.77
Mol Log P
2.508900000000001
In Ch Ikey
ALPKMWJQDKWUPZ-BURDXHNCSA-N
Num Hdonors
5
Drug Likeness
0.247
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(C(CC(C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O[C@]17CCC(=C)CO7
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)OC17CCC(=C)CO7
Molecular Weight
592.360
Molecular Formula
C33H52O9
Molecular Formula
C33H52O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.848
Quantitative Estimate Of Drug Likeness（Qed）
0.247