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
- 39750
- Core Entity Id
- 76226
- Source Entity Count
- 1
- Preferred Name
- 1-o-gluco-2-o-gadoleic-glyceride
- Name En
- Pubchem Id
- 5317678
- Smiles Canonical
- CCCCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C29H54O9
- Molecular Weight
- 546.7420
- Inchikey
- MZLYJJPXHZENRC-IEGVYWGYSA-N
- Inchi
- InChI=1S/C29H54O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(32)37-23(20-30)22-36-29-28(35)27(34)26(33)24(21-31)38-29/h11-12,23-24,26-31,33-35H,2-10,13-22H2,1H3/b12-11-/t23?,24-,26-,27+,28-,29-/m1/s1
- Isomeric Smiles
- CCCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5247
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.0740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-O-Gluco-2-O-gadoleic-glyceride
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-o-gluco-2-o-gadoleic-glyceride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-o-gluco-2-o-gadoleic-glyceride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-o-gluco-2-o-gadoleic-glyceride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002914
Npass
NPC29581
Tcmid
8596
Tcm Id
21368
Pub Chem
5317678
Tcmbank
TCMBANKIN032193
Etcm Ingredient
1-O-Gluco-2-O-gadoleic-glyceride
Itcmdb Generated
ITX-INGREDIENT-389080FE12AE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H54O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(32)37-23(20-30)22-36-29-28(35)27(34)26(33)24(21-31)38-29/h11-12,23-24,26-31,33-35H,2-10,13-22H2,1H3/b12-11-/t23?,24-,26-,27+,28-,29-/m1/s1
Mol Wt
546.7420000000004
Smiles
CCCCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC1C(C(C(C(O1)CO)O)O)O
Mol Log P
3.524700000000005
In Ch Ikey
MZLYJJPXHZENRC-IEGVYWGYSA-N
Num Hdonors
5
Drug Likeness
0.074
Num Hacceptors
9
Isomeric Smiles
CCCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
CCCCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC1C(C(C(C(O1)CO)O)O)O
Molecular Weight
742.600
Molecular Weight
0
Molecular Formula
C43H82O9
Molecular Formula
C29H54O9
Molecular Formula
C29H54O9
Num Rotatable Bonds
23
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.024