IngredientID 3847

3alpha-hydroxy-7-acetoxy-4(18),13-clerodadien-15-oicacid methyl ester

C23H36O5

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3847
Core Entity Id: 7463
Source Entity Count: 1
Preferred Name: 3alpha-hydroxy-7-acetoxy-4(18),13-clerodadien-15-oicacid methyl ester
Name En
Pubchem Id: 101037223
Smiles Canonical: CC1C(CC2(C(C1(C)CCC(=CC(=O)OC)C)CCC(C2=C)O)C)OC(=O)C
Molecular Formula: C23H36O5
Molecular Weight: 392.5360
Inchikey: MNVUZMNFPKHROO-WPXXNVKASA-N
Inchi: InChI=1S/C23H36O5/c1-14(12-21(26)27-7)10-11-22(5)16(3)19(28-17(4)24)13-23(6)15(2)18(25)8-9-20(22)23/h12,16,18-20,25H,2,8-11,13H2,1,3-7H3/b14-12+/t16-,18-,19-,20-,22+,23+/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)CC[C@H](C2=C)O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp: 4.1971
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 5
Drug Likeness: 0.4310
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3-alpha-Hydroxy-7-acetoxy-4(18),13-clerodadien-15-oic acid methyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3alpha-hydroxy-7-acetoxy-4(18),13-clerodadien-15-oicacid methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3alpha-hydroxy-7-acetoxy-4(18),13-clerodadien-15-oicacid methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3β-hydroxy-7-acetoxy-4(18),13-clerodadien-15-oicacid methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-beta-Hydroxy-7-acetoxy-4(18),13-clerodadien-15-oic acid methyl ester

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3beta-hydroxy-7-acetoxy-4(18),13-clerodadien-15-oicacid methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

3-alpha-Hydroxy-7-acetoxy-4(18),13-clerodadien-15-oic acid methyl ester3β-hydroxy-7-acetoxy-4(18),13-clerodadien-15-oicacid methyl ester3-beta-Hydroxy-7-acetoxy-4(18),13-clerodadien-15-oic acid methyl ester3beta-hydroxy-7-acetoxy-4(18),13-clerodadien-15-oicacid methyl ester

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN007950HBIN008235

Tcmid

97519752

Pub Chem

101037223101036868

Tcmbank

TCMBANKIN003700TCMBANKIN060306

Etcm Ingredient

3-alpha-Hydroxy-7-acetoxy-4(18),13-clerodadien-15-oic acid methyl ester3-beta-Hydroxy-7-acetoxy-4(18),13-clerodadien-15-oic acid methyl ester

Itcmdb Generated

ITX-INGREDIENT-7A915E48FC2AITX-INGREDIENT-96BD57E53113ITX-INGREDIENT-B3212F24FFD8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C23H36O5/c1-14(12-21(26)27-7)10-11-22(5)16(3)19(28-17(4)24)13-23(6)15(2)18(25)8-9-20(22)23/h12,16,18-20,25H,2,8-11,13H2,1,3-7H3/b14-12+/t16-,18-,19-,20-,22+,23+/m1/s1

Mol Wt

392.5360000000002

Smiles

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

Mol Log P

4.197100000000004

In Ch Ikey

MNVUZMNFPKHROO-WPXXNVKASA-N

Tcm Name

高一枝黄花

Tcm Name2

GAO YI ZHI HUANG HUA

Mol2 Path

/TCM_database/2007_3d_all/09753.mol2

Reference

2366

Num Hdonors

Tcm Name En

Canadian Goldenrod

Drug Likeness

0.431

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)CC[C@H](C2=C)O)C)OC(=O)C

Canonical Smiles

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

Molecular Weight

392.260

Molecular Formula

C23H36O5

Molecular Formula

C23H36O5

Molecular Formula

C23H36O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.167

Quantitative Estimate Of Drug Likeness（Qed）

0.509