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Herb: 5Ingredient: 1Target: 2Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 866
- Core Entity Id
- 4157
- Source Entity Count
- 1
- Preferred Name
- 24-methylenecycloartan-3beta,21-diol
- Name En
- Pubchem Id
- 5319612
- Smiles Canonical
- [C@]1([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])[C@@]3([C@](C3([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H ])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]
- Molecular Formula
- C31H52O2
- Molecular Weight
- 456.7550
- Inchikey
- FJXNINQGUTYPNE-DTMIVEEQSA-N
- Inchi
- InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(18-32)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22?,23-,24?,25+,26+,28-,29?,30-,31+/m1/s1
- Isomeric Smiles
- CC(C)C(=C)CCC(CO)[C@H]1CCC2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
- Cas Id
- Ob Score
- 37.3170
- Mol Logp
- 7.3873
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
24-Methylene cycloartan-3beta,21-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-Methylene cycloartan-3beta,21-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-Methylenecycloartan-3Beta,21-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
24-methylenecycloartan-3beta,21-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24-methylenecycloartan-3beta,21-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
多穗石柯叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO SUI SHI KE YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyspike Tanoak Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24-Methylene cycloartan-3beta,21-diol多穗石柯叶DUO SUI SHI KE YEManyspike Tanoak Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004456
Npass
NPC30489
Tcmid
1434431603
Tcmsp
MOL009615
Sym Map
SMIT01116
Pub Chem
5319612
Tcmbank
TCMBANKIN028196
Etcm Ingredient
24-Methylene cycloartan-3beta,21-diol
Itcmdb Generated
ITX-INGREDIENT-2D3824F324C6ITX-INGREDIENT-9E368824E502
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(18-32)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22?,23-,24?,25+,26+,28-,29?,30-,31+/m1/s1
Mol Wt
456.7550000000003
Smiles
[C@]1([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])[C@@]3([C@](C3([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H
])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]
Mol Log P
7.38730000000001
Version
v1,v2
In Ch Ikey
FJXNINQGUTYPNE-DTMIVEEQSA-N
Ob Score
37.31737.31728162
Suppress
0
Tcm Name
多穗石柯叶
Tcm Name2
DUO SUI SHI KE YE
Mol2 Path
/TCM_database/2003_3d_all/5628.mol2
Reference
6
Num Hdonors
2
Tcm Name En
Manyspike Tanoak Leaf
Drug Likeness
0.409
Num Hacceptors
2
Isomeric Smiles
CC(C)C(=C)CCC(CO)[C@H]1CCC2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Molecule Weight
456.83
Canonical Smiles
CC(C)C(=C)CCC(CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Molecular Weight
456.400
Molecule Formula
C31H52O2
Molecular Formula
C31H52O2
Molecular Formula
C31H52O2
Molecular Formula
C31H52O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.409