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
- 38366
- Core Entity Id
- 64119
- Source Entity Count
- 1
- Preferred Name
- 1,3-di-o-[2',2'-di-(p-phenylene)isopropylidene]glycerol
- Name En
- Pubchem Id
- 11358079
- Smiles Canonical
- CC1(C2=CC=C(C=C2)OCC(COC3=CC=C1C=C3)O)C
- Molecular Formula
- C18H20O3
- Molecular Weight
- 284.3550
- Inchikey
- RPJXSYUZCYQCSX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H20O3/c1-18(2)13-3-7-16(8-4-13)20-11-15(19)12-21-17-9-5-14(18)6-10-17/h3-10,15,19H,11-12H2,1-2H3
- Isomeric Smiles
- CC1(C2=CC=C(C=C2)OCC(COC3=CC=C1C=C3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1446
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.8070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-di-o-[2',2'-di-(p-phenylene)isopropylidene]glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-di-o-[2',2'-di-(p-phenylene)isopropylidene]glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-di-o-[2',2'-di-(p-phenylene)isopropylidene]glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001214
Tcmid
5480
Pub Chem
11358079
Tcmbank
TCMBANKIN012547
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H20O3/c1-18(2)13-3-7-16(8-4-13)20-11-15(19)12-21-17-9-5-14(18)6-10-17/h3-10,15,19H,11-12H2,1-2H3
Mol Wt
284.355
Smiles
CC1(C2=CC=C(C=C2)OCC(COC3=CC=C1C=C3)O)C
Mol Log P
3.144600000000001
In Ch Ikey
RPJXSYUZCYQCSX-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.807
Num Hacceptors
3
Isomeric Smiles
CC1(C2=CC=C(C=C2)OCC(COC3=CC=C1C=C3)O)C
Canonical Smiles
CC1(C2=CC=C(C=C2)OCC(COC3=CC=C1C=C3)O)C
Molecular Formula
C18H20O3
Molecular Formula
C18H20O3
Num Rotatable Bonds
0