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
- 26030
- Core Entity Id
- 32124
- Source Entity Count
- 1
- Preferred Name
- Methyl 2alpha-methoxyursolate
- Name En
- Pubchem Id
- 10839127
- Smiles Canonical
- [C@]1([H])(OC([H])([H])[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)OC([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
- C32H52O4
- Molecular Weight
- 500.7640
- Inchikey
- QHMLMONETUGTOY-GZVKCTGESA-N
- Inchi
- InChI=1S/C32H52O4/c1-19-12-15-32(27(34)36-9)17-16-30(6)21(25(32)20(19)2)10-11-24-29(5)18-22(35-8)26(33)28(3,4)23(29)13-14-31(24,30)7/h10,19-20,22-26,33H,11-18H2,1-9H3/t19-,20+,22-,23+,24-,25+,26-,29+,30-,31-,32+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)OC)C)C)[C@@H]2[C@H]1C)C)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.8028
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 2alpha-methoxyursolate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl 2alpha-methoxyursolate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 2alpha-methoxyursolate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 2alpha-methoxyursolate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
金樱子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN YING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cherokee Rose
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金樱子JIN YING ZICherokee Rose
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034946
Tcmid
1458331661
Sym Map
SMIT16673
Pub Chem
10839127
Tcmbank
TCMBANKIN003940
Etcm Ingredient
Methyl 2alpha-methoxyursolate
Itcmdb Generated
ITX-INGREDIENT-01B8B8A6721AITX-INGREDIENT-96E166E455C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O4/c1-19-12-15-32(27(34)36-9)17-16-30(6)21(25(32)20(19)2)10-11-24-29(5)18-22(35-8)26(33)28(3,4)23(29)13-14-31(24,30)7/h10,19-20,22-26,33H,11-18H2,1-9H3/t19-,20+,22-,23+,24-,25+,26-,29+,30-,31-,32+/m1/s1
Mol Wt
500.7640000000003
Smiles
[C@]1([H])(OC([H])([H])[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)OC([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
6.802800000000008
In Ch Ikey
QHMLMONETUGTOY-GZVKCTGESA-N
Tcm Name
金樱子
Tcm Name2
JIN YING ZI
Mol2 Path
/TCM_database/2003_3d_all/5759.mol2
Reference
1326
Num Hdonors
1
Tcm Name En
Cherokee Rose
Drug Likeness
0.334
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)OC)C)C)[C@@H]2[C@H]1C)C)C(=O)OC
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)OC)C)C)C2C1C)C)C(=O)OC
Molecular Weight
500.390
Molecular Formula
C32H52O4
Molecular Formula
C32H52O4
Molecular Formula
C32H52O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.355
Quantitative Estimate Of Drug Likeness（Qed）
0.334