Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25982
- Core Entity Id
- 32072
- Source Entity Count
- 1
- Preferred Name
- Methyl 18alpha-hydroxyglycyrrhetate
- Name En
- Pubchem Id
- 5319680
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@](O[H])(C([H])([H])[C@@](C([H])([H])[H])(C(OC([H])([H])[H])=O)C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H] )[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
- Molecular Formula
- C31H48O5
- Molecular Weight
- 500.7200
- Inchikey
- KLJIPVGWAKFUJT-DXTKZMPXSA-N
- Inchi
- InChI=1S/C31H48O5/c1-25(2)20-9-12-30(7)23(28(20,5)11-10-22(25)33)19(32)17-21-29(30,6)16-15-27(4)14-13-26(3,24(34)36-8)18-31(21,27)35/h17,20,22-23,33,35H,9-16,18H2,1-8H3/t20?,22-,23?,26-,27+,28-,29?,30+,31?/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@](CC1(C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)O)(C)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.6159
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 18alpha-hydroxyglycyrrhetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 18alpha-hydroxyglycyrrhetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 18alpha-hydroxyglycyrrhetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl 18alpha-hydroxyglycyrrhetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
甘草GAN CAOUral Licorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034892
Npass
NPC204461
Tcmid
1449931642
Sym Map
SMIT16642
Pub Chem
5319680
Tcmbank
TCMBANKIN004449
Etcm Ingredient
Methyl 18alpha-hydroxyglycyrrhetate
Itcmdb Generated
ITX-INGREDIENT-154362662D90ITX-INGREDIENT-551C16AA318D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H48O5/c1-25(2)20-9-12-30(7)23(28(20,5)11-10-22(25)33)19(32)17-21-29(30,6)16-15-27(4)14-13-26(3,24(34)36-8)18-31(21,27)35/h17,20,22-23,33,35H,9-16,18H2,1-8H3/t20?,22-,23?,26-,27+,28-,29?,30+,31?/m0/s1
Mol Wt
500.7200000000004
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@](O[H])(C([H])([H])[C@@](C([H])([H])[H])(C(OC([H])([H])[H])=O)C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H]
)[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Mol Log P
5.615900000000007
In Ch Ikey
KLJIPVGWAKFUJT-DXTKZMPXSA-N
Tcm Name
甘草
Tcm Name2
GAN CAO
Mol2 Path
/TCM_database/2003_3d_all/5711.mol2
Reference
6,82,660
Num Hdonors
2
Tcm Name En
Ural Licorice
Drug Likeness
0.457
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@](CC1(C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)O)(C)C(=O)OC
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4(CC(CC5)(C)C(=O)OC)O)C)C)C)C
Molecular Weight
500.350
Molecular Formula
C31H48O5
Molecular Formula
C31H48O5
Molecular Formula
C31H48O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.457