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
- 25436
- Core Entity Id
- 31467
- Source Entity Count
- 1
- Preferred Name
- Magnolenin c
- Name En
- Pubchem Id
- 5319199
- Smiles Canonical
- COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO
- Molecular Formula
- C28H36O14
- Molecular Weight
- 596.5820
- Inchikey
- KGPZPQVOOMBQIF-RANQGIQDSA-N
- Inchi
- InChI=1S/C28H36O14/c1-36-16-5-12(6-17(37-2)22(16)32)21(31)15-11-40-26(14(15)9-29)13-7-18(38-3)27(19(8-13)39-4)42-28-25(35)24(34)23(33)20(10-30)41-28/h5-8,14-15,20,23-26,28-30,32-35H,9-11H2,1-4H3/t14?,15?,20-,23-,24+,25-,26?,28+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.2158
- Num H Donors
- 6
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Magnolenin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Magnolenin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Magnolenin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
magnolenin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034221
Npass
NPC295223
Tcmid
13369
Pub Chem
5319199
Tcmbank
TCMBANKIN029372
Etcm Ingredient
Magnolenin C
Itcmdb Generated
ITX-INGREDIENT-A3E6A39578BA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O14/c1-36-16-5-12(6-17(37-2)22(16)32)21(31)15-11-40-26(14(15)9-29)13-7-18(38-3)27(19(8-13)39-4)42-28-25(35)24(34)23(33)20(10-30)41-28/h5-8,14-15,20,23-26,28-30,32-35H,9-11H2,1-4H3/t14?,15?,20-,23-,24+,25-,26?,28+/m1/s1
Mol Wt
596.5820000000003
Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO
Mol Log P
-0.2157999999999997
In Ch Ikey
KGPZPQVOOMBQIF-RANQGIQDSA-N
Num Hdonors
6
Drug Likeness
0.186
Num Hacceptors
14
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO
Canonical Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C(C(CO3)C(=O)C4=CC(=C(C(=C4)OC)O)OC)CO
Molecular Weight
596.210
Molecular Formula
C28H36O14
Molecular Formula
C28H36O14
Molecular Formula
C28H36O14
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.186