IngredientID 8187

7-acetoxy-4-hydroxy-3-oxo-4(3→2)-abeo-13-clerodaen-15-oicacid methyl ester

C24H38O6

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8187
Core Entity Id: 12272
Source Entity Count: 1
Preferred Name: 7-acetoxy-4-hydroxy-3-oxo-4(3→2)-abeo-13-clerodaen-15-oicacid methyl ester
Name En
Pubchem Id: 101036867
Smiles Canonical: CC1C(CC2(C(C1(C)CCC(=CC(=O)OC)C)CC(C2(C)O)C(=O)C)C)OC(=O)C
Molecular Formula: C24H38O6
Molecular Weight: 422.5620
Inchikey: JFXHBZJISWEQOJ-BQLPAVKISA-N
Inchi: InChI=1S/C24H38O6/c1-14(11-21(27)29-8)9-10-22(5)15(2)19(30-17(4)26)13-23(6)20(22)12-18(16(3)25)24(23,7)28/h11,15,18-20,28H,9-10,12-13H2,1-8H3/b14-11+/t15-,18-,19-,20-,22+,23-,24+/m1/s1
Isomeric Smiles: C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)C[C@@H]([C@]2(C)O)C(=O)C)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 3.8461
Num H Donors: 1
Num H Acceptors: 6
Num Rotatable Bonds: 6
Drug Likeness: 0.5170
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

7-Acetoxy-4-hydroxy-3-oxo-4(3->2)-abeo-13-clerodaen-15-oic acid methyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7-acetoxy-4-hydroxy-3-oxo-4(3→2)-abeo-13-clerodaen-15-oicacid methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7-acetoxy-4-hydroxy-3-oxo-4(3→2)-abeo-13-clerodaen-15-oicacid methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7-acetoxy-4-hydroxy-3-oxo-4(3→2)-abeo-13-clerodaen-15-oicacid methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

7-Acetoxy-4-hydroxy-3-oxo-4(3->2)-abeo-13-clerodaen-15-oic acid methyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013018

Tcmid

232

Pub Chem

101036867

Tcmbank

TCMBANKIN005609

Etcm Ingredient

7-Acetoxy-4-hydroxy-3-oxo-4(3->2)-abeo-13-clerodaen-15-oic acid methyl ester

Itcmdb Generated

ITX-INGREDIENT-CDE282AF6941

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C24H38O6/c1-14(11-21(27)29-8)9-10-22(5)15(2)19(30-17(4)26)13-23(6)20(22)12-18(16(3)25)24(23,7)28/h11,15,18-20,28H,9-10,12-13H2,1-8H3/b14-11+/t15-,18-,19-,20-,22+,23-,24+/m1/s1

Mol Wt

422.5620000000002

Smiles

CC1C(CC2(C(C1(C)CCC(=CC(=O)OC)C)CC(C2(C)O)C(=O)C)C)OC(=O)C

Mol Log P

3.846100000000003

In Ch Ikey

JFXHBZJISWEQOJ-BQLPAVKISA-N

Num Hdonors

Drug Likeness

0.517

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H](C[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)OC)/C)C[C@@H]([C@]2(C)O)C(=O)C)C)OC(=O)C

Canonical Smiles

CC1C(CC2(C(C1(C)CCC(=CC(=O)OC)C)CC(C2(C)O)C(=O)C)C)OC(=O)C

Molecular Weight

422.270

Molecular Formula

C24H38O6

Molecular Formula

C24H38O6

Molecular Formula

C24H38O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.030

Quantitative Estimate Of Drug Likeness（Qed）

0.517