Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26011
- Core Entity Id
- 32104
- Source Entity Count
- 1
- Preferred Name
- Methyl(24z)-27-hydroxy-3-oxo-7,24-titucalla-dienoate
- Name En
- Pubchem Id
- 5319683
- 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])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])O[H])\C([H])([H] )[H])C([H])([H])C2([H])[H])[C@]23C([H])([H])[H])C3=C([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
- Molecular Formula
- C31H48O4
- Molecular Weight
- 484.7210
- Inchikey
- PRQJABPIUKTDGR-SHACOYAVSA-N
- Inchi
- InChI=1S/C31H48O4/c1-20(19-32)9-8-10-21(27(34)35-7)22-13-17-31(6)24-11-12-25-28(2,3)26(33)15-16-29(25,4)23(24)14-18-30(22,31)5/h9,11,21-23,25,32H,8,10,12-19H2,1-7H3/b20-9-/t21?,22?,23?,25?,29-,30?,31-/m1/s1
- Isomeric Smiles
- C/C(=C/CCC(C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)OC)/CO
- Cas Id
- Ob Score
- Mol Logp
- 6.6687
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl(24Z)-27-hydroxy-3-oxo-7,24-titucalla-dienoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl(24Z)-27-hydroxy-3-oxo-7,24-titucalla-dienoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl(24z)-27-hydroxy-3-oxo-7,24-titucalla-dienoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl(24z)-27-hydroxy-3-oxo-7,24-titucalla-dienoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Quassiawood Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦树皮KU SHU PIIndian Quassiawood Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034927
Npass
NPC293953
Tcmid
31643
Pub Chem
5319683
Tcmbank
TCMBANKIN042176
Etcm Ingredient
Methyl(24Z)-27-hydroxy-3-oxo-7,24-titucalla-dienoate
Itcmdb Generated
ITX-INGREDIENT-DF93C37DE752
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H48O4/c1-20(19-32)9-8-10-21(27(34)35-7)22-13-17-31(6)24-11-12-25-28(2,3)26(33)15-16-29(25,4)23(24)14-18-30(22,31)5/h9,11,21-23,25,32H,8,10,12-19H2,1-7H3/b20-9-/t21?,22?,23?,25?,29-,30?,31-/m1/s1
Mol Wt
484.7210000000004
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])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])O[H])\C([H])([H]
)[H])C([H])([H])C2([H])[H])[C@]23C([H])([H])[H])C3=C([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Mol Log P
6.668700000000008
In Ch Ikey
PRQJABPIUKTDGR-SHACOYAVSA-N
Tcm Name
苦树皮
Tcm Name2
KU SHU PI
Mol2 Path
/TCM_database/2003_3d_all/5714.mol2
Reference
12
Num Hdonors
1
Tcm Name En
Indian Quassiawood Bark
Drug Likeness
0.338
Num Hacceptors
4
Isomeric Smiles
C/C(=C/CCC(C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)OC)/CO
Canonical Smiles
CC(=CCCC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)OC)CO
Molecular Weight
484.360
Molecular Formula
C31H48O4
Molecular Formula
C31H48O4
Molecular Formula
C31H48O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.338