Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28148
- Core Entity Id
- 34472
- Source Entity Count
- 1
- Preferred Name
- Obtusadione
- Name En
- Pubchem Id
- 21577111
- Smiles Canonical
- CC(C)C1=CC2(CC1=O)C(=O)CCC3C2(CCCC3(C)C)C
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- SXAMVLLELNWDFC-VDGAXYAQSA-N
- Inchi
- InChI=1S/C20H30O2/c1-13(2)14-11-20(12-15(14)21)17(22)8-7-16-18(3,4)9-6-10-19(16,20)5/h11,13,16H,6-10,12H2,1-5H3/t16-,19-,20-/m0/s1
- Isomeric Smiles
- CC(C)C1=C[C@]2(CC1=O)C(=O)CC[C@@H]3[C@@]2(CCCC3(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7235
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Obtusadione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Obtusadione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Obtusadione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Obtusadione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
台湾翠柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN CUI BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Incense Cedar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾翠柏TAI WAN CUI BAITaiwan Incense Cedar
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037663
Npass
NPC246052
Tcmid
15883
Pub Chem
21577111
Tcmbank
TCMBANKIN046608
Etcm Ingredient
Obtusadione
Itcmdb Generated
ITX-INGREDIENT-BA503253E073
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-13(2)14-11-20(12-15(14)21)17(22)8-7-16-18(3,4)9-6-10-19(16,20)5/h11,13,16H,6-10,12H2,1-5H3/t16-,19-,20-/m0/s1
Mol Wt
302.458
Mol Log P
4.723500000000005
In Ch Ikey
SXAMVLLELNWDFC-VDGAXYAQSA-N
Tcm Name
台湾翠柏
Tcm Name2
TAI WAN CUI BAI
Mol2 Path
/TCM_database/2007_3d_all/15892.mol2
Reference
4298
Num Hdonors
0
Tcm Name En
Taiwan Incense Cedar
Drug Likeness
0.702
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C[C@]2(CC1=O)C(=O)CC[C@@H]3[C@@]2(CCCC3(C)C)C
Canonical Smiles
CC(C)C1=CC2(CC1=O)C(=O)CCC3C2(CCCC3(C)C)C
Molecular Weight
302.220
Molecular Weight
302.5 g/mol
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.843
Quantitative Estimate Of Drug Likeness（Qed）
0.702