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
- 21122
- Core Entity Id
- 26664
- Source Entity Count
- 1
- Preferred Name
- Hedyotol c4,4''-di-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 21636184
- Smiles Canonical
- COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C4C5COC(C5CO4)C6=CC(=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)OC
- Molecular Formula
- C43H56O21
- Molecular Weight
- 908.9000
- Inchikey
- XOXRTCMCSAMREC-QDPQJFTCSA-N
- Inchi
- InChI=1S/C43H56O21/c1-54-25-9-18(5-7-23(25)61-42-37(52)35(50)33(48)30(14-45)63-42)32(47)29(13-44)60-41-27(56-3)11-20(12-28(41)57-4)40-22-17-58-39(21(22)16-59-40)19-6-8-24(26(10-19)55-2)62-43-38(53)36(51)34(49)31(15-46)64-43/h5-12,21-22,29-40,42-53H,13-17H2,1-4H3/t21-,22-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+,40+,42+,43+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)[C@@H]4[C@H]5CO[C@@H]([C@H]5CO4)C6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.3731
- Num H Donors
- 10
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hedyotol C 4,4''-di-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hedyotol c4,4''-di-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hedyotol c4,4''-di-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Hedyotol C 4,4''-di-O--beta-D-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028915
Npass
NPC326452
Tcmid
310689283
Sym Map
SMIT15709
Pub Chem
21636184
Etcm Ingredient
Hedyotol C 4,4''-di-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-F458AB176B49
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H56O21/c1-54-25-9-18(5-7-23(25)61-42-37(52)35(50)33(48)30(14-45)63-42)32(47)29(13-44)60-41-27(56-3)11-20(12-28(41)57-4)40-22-17-58-39(21(22)16-59-40)19-6-8-24(26(10-19)55-2)62-43-38(53)36(51)34(49)31(15-46)64-43/h5-12,21-22,29-40,42-53H,13-17H2,1-4H3/t21-,22-,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39+,40+,42+,43+/m0/s1
Mol Wt
908.9000000000003
Mol Log P
-1.373099999999994
In Ch Ikey
XOXRTCMCSAMREC-QDPQJFTCSA-N
Num Hdonors
10
Drug Likeness
0.075
Num Hacceptors
21
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)[C@@H]4[C@H]5CO[C@@H]([C@H]5CO4)C6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC
Canonical Smiles
COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C4C5COC(C5CO4)C6=CC(=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)OC
Molecular Weight
908.330
Molecular Formula
C43H56O21
Molecular Formula
C43H56O21
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.075