IngredientID 38176
12(s)-hydroxy-15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide
C20H26O4
Relationship Network
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38176
- Core Entity Id
- 62440
- Source Entity Count
- 1
- Preferred Name
- 12(s)-hydroxy-15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide
- Name En
- Pubchem Id
- 15972402
- Smiles Canonical
- CC12CCCC3(C1CCC(=C)C3CC(C4=COC=C4)O)C(=O)OC2
- Molecular Formula
- C20H26O4
- Molecular Weight
- 330.4240
- Inchikey
- KYZAWEZJJFQWBQ-OZEPZQORSA-N
- Inchi
- InChI=1S/C20H26O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15-17,21H,1,3-5,7-8,10,12H2,2H3/t15-,16+,17?,19-,20-/m1/s1
- Isomeric Smiles
- C[C@]12CCC[C@@]3(C1CCC(=C)[C@H]3C[C@@H](C4=COC=C4)O)C(=O)OC2
- Cas Id
- Ob Score
- Mol Logp
- 4.0189
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12(S)-Hydroxy-15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12(s)-hydroxy-15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12(s)-hydroxy-15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12(s)-hydroxy-15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000980
Tcmid
10086
Pub Chem
15972402
Tcmbank
TCMBANKIN046947
Etcm Ingredient
12(S)-Hydroxy-15,16-epoxy-8(17),13(16),14-ent-labdatrien-20,19-olide
Itcmdb Generated
ITX-INGREDIENT-FFCCFC30F33F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15-17,21H,1,3-5,7-8,10,12H2,2H3/t15-,16+,17?,19-,20-/m1/s1
Mol Wt
330.4240000000001
Smiles
CC12CCCC3(C1CCC(=C)C3CC(C4=COC=C4)O)C(=O)OC2
Mol Log P
4.018900000000004
In Ch Ikey
KYZAWEZJJFQWBQ-OZEPZQORSA-N
Mol2 Path
/TCM_database/2007_3d_all/10087.mol2
Reference
5184
Num Hdonors
1
Drug Likeness
0.672
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCC[C@@]3(C1CCC(=C)[C@H]3C[C@@H](C4=COC=C4)O)C(=O)OC2
Canonical Smiles
CC12CCCC3(C1CCC(=C)C3CC(C4=COC=C4)O)C(=O)OC2
Molecular Weight
330.180
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.976
Quantitative Estimate Of Drug Likeness（Qed）
0.672