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
- 879
- Core Entity Id
- 4171
- Source Entity Count
- 1
- Preferred Name
- 24-methyllophenol
- Name En
- Pubchem Id
- 157009886
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H] )[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[H]
- Molecular Formula
- C29H50O
- Molecular Weight
- 414.7180
- Inchikey
- AOQRDALGACAKHI-FNWVONLGSA-N
- Inchi
- InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3/t19?,20-,21+,23-,24+,25?,26?,27+,28-,29+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3C2CC[C@]4(C3CC[C@@H]4[C@H](C)CCC(C)C(C)C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.8807
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
24-Methyl lophenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-Methyl lophenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-Methyllophenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-methyllophenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24-methyllophenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
枸杞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU QI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese WoIfberry Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24-Methyl lophenol枸杞子GOU QI ZIChinese WoIfberry Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004473
Npass
NPC291787
Tcmid
1455031653
Sym Map
SMIT16661
Pub Chem
157009886
Tcmbank
TCMBANKIN009937
Etcm Ingredient
24-Methyl lophenol
Itcmdb Generated
ITX-INGREDIENT-132C9B34D80CITX-INGREDIENT-58F96F3DFD8B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3/t19?,20-,21+,23-,24+,25?,26?,27+,28-,29+/m1/s1
Mol Wt
414.7180000000002
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H]
)[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@]4([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[H]
Mol Log P
7.880700000000008
Version
v1,v2
In Ch Ikey
AOQRDALGACAKHI-FNWVONLGSA-N
Suppress
0
Tcm Name
枸杞子
Tcm Name2
GOU QI ZI
Mol2 Path
/TCM_database/2003_3d_all/5745.mol2
Reference
1371137213731370
Num Hdonors
1
Tcm Name En
Chinese WoIfberry Fruit
Drug Likeness
0.454
Num Hacceptors
1
Isomeric Smiles
C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3C2CC[C@]4(C3CC[C@@H]4[C@H](C)CCC(C)C(C)C)C)C)O
Canonical Smiles
CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(C)C(C)C)C)C)O
Molecular Weight
414.390
Molecular Formula
C29H50O
Molecular Formula
C29H50O
Molecular Formula
C29H50O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.454