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
- 9777
- Core Entity Id
- 14035
- Source Entity Count
- 1
- Preferred Name
- Agarobiose dimethylacetal
- Name En
- Pubchem Id
- 5316713
- Smiles Canonical
- COC(C(C1C(C(CO1)O)OC2C(C(C(C(O2)CO)O)O)O)O)OC
- Molecular Formula
- C14H26O11
- Molecular Weight
- 370.3510
- Inchikey
- ZIWAHEUMIYTNAM-ODLWDANDSA-N
- Inchi
- InChI=1S/C14H26O11/c1-21-13(22-2)10(20)12-11(5(16)4-23-12)25-14-9(19)8(18)7(17)6(3-15)24-14/h5-20H,3-4H2,1-2H3/t5?,6-,7+,8+,9-,10?,11?,12?,14+/m1/s1
- Isomeric Smiles
- COC(C(C1C(C(CO1)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -4.0890
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agarobiose dimethylacetal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agarobiose dimethylacetal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agarobiose dimethylacetal
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014820
Npass
NPC6063
Tcmid
702
Pub Chem
5316713
Tcmbank
TCMBANKIN025859
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H26O11/c1-21-13(22-2)10(20)12-11(5(16)4-23-12)25-14-9(19)8(18)7(17)6(3-15)24-14/h5-20H,3-4H2,1-2H3/t5?,6-,7+,8+,9-,10?,11?,12?,14+/m1/s1
Mol Wt
370.3510000000001
Smiles
COC(C(C1C(C(CO1)O)OC2C(C(C(C(O2)CO)O)O)O)O)OC
Mol Log P
-4.088999999999994
In Ch Ikey
ZIWAHEUMIYTNAM-ODLWDANDSA-N
Num Hdonors
6
Drug Likeness
0.241
Num Hacceptors
11
Isomeric Smiles
COC(C(C1C(C(CO1)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)OC
Canonical Smiles
COC(C(C1C(C(CO1)O)OC2C(C(C(C(O2)CO)O)O)O)O)OC
Molecular Formula
C14H26O11
Molecular Formula
C14H26O11
Num Rotatable Bonds
7