Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17127
- Core Entity Id
- 22207
- Source Entity Count
- 1
- Preferred Name
- Dihydrodehydrodiconiferyl alcohol 4'-o-beta-d-glucoside
- Name En
- Pubchem Id
- 10625848
- Smiles Canonical
- COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)CCCO
- Molecular Formula
- C26H34O11
- Molecular Weight
- 522.5470
- Inchikey
- NYAPVWGUAUDHRY-GAZXPUAESA-N
- Inchi
- InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21-,22+,23-,24+,26-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CCCO
- Cas Id
- Ob Score
- Mol Logp
- 0.0170
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrodehydrodiconiferyl alcohol 4'-O--beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrodehydrodiconiferyl alcohol 4'-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrodehydrodiconiferyl alcohol 4'-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Dihydrodehydrodiconiferyl alcohol 4'-O--beta-D-glucoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023868
Npass
NPC301377
Tcmid
5582
Pub Chem
10625848
Etcm Ingredient
Dihydrodehydrodiconiferyl alcohol 4'-O--beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-A54BB76D62A9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21-,22+,23-,24+,26-/m1/s1
Mol Wt
522.5470000000004
Mol Log P
0.01699999999999929
In Ch Ikey
NYAPVWGUAUDHRY-GAZXPUAESA-N
Num Hdonors
6
Drug Likeness
0.249
Num Hacceptors
11
Isomeric Smiles
COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CCCO
Canonical Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)CCCO
Molecular Weight
522.210
Molecular Formula
C26H34O11
Molecular Formula
C26H34O11
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.091
Quantitative Estimate Of Drug Likeness（Qed）
0.249