IngredientID 1675
2β-Hydroxy-7-acetoxy-3,13-clerodadien-15-oic acid methyl ester
C23H36O5
Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1675
- Core Entity Id
- 5052
- Source Entity Count
- 1
- Preferred Name
- 2beta-hydroxy-7-acetoxy-3,13-clerodadien-15-oicacid methyl ester
- Name En
- 2β-Hydroxy-7-acetoxy-3,13-clerodadien-15-oic acid methyl ester
- Pubchem Id
- 15484927
- Smiles Canonical
- CC1C(CC2(C(C1(C)CCC(=CC(=O)OC)C)CC(C=C2C)O)C)OC(=O)C
- Molecular Formula
- C23H36O5
- Molecular Weight
- 392.5360
- Inchikey
- JMMACFKOBKFRDJ-NQBARFFZSA-N
- Inchi
- InChI=1S/C23H36O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)24)13-23(6)15(2)11-18(25)12-20(22)23/h10-11,16,18-20,25H,8-9,12-13H2,1-7H3/b14-10+/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)C[C@@H](C=C2C)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
2-beta-Hydroxy-7-acetoxy-3,13-clerodadien-15-oic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2beta-hydroxy-7-acetoxy-3,13-clerodadien-15-oicacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2beta-hydroxy-7-acetoxy-3,13-clerodadien-15-oicacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-beta-Hydroxy-7-acetoxy-3,13-clerodadien-15-oic acid methyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005393
Tcmid
9750
Pub Chem
15484927
Etcm Ingredient
2-beta-Hydroxy-7-acetoxy-3,13-clerodadien-15-oic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-2E2F31FA8030
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H36O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)24)13-23(6)15(2)11-18(25)12-20(22)23/h10-11,16,18-20,25H,8-9,12-13H2,1-7H3/b14-10+/t16-,18-,19-,20-,22+,23+/m1/s1
Mol Wt
392.5360000000001
Mol Log P
4.197100000000004
In Ch Ikey
JMMACFKOBKFRDJ-NQBARFFZSA-N
Num Hdonors
1
Drug Likeness
0.431
Num Hacceptors
5
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=C2C)O)C)OC(=O)C
Canonical Smiles
CC1C(CC2(C(C1(C)CCC(=CC(=O)OC)C)CC(C=C2C)O)C)OC(=O)C
Molecular Weight
392.260
Molecular Formula
C23H36O5
Molecular Formula
C23H36O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.431