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
- 5137
- Core Entity Id
- 8899
- Source Entity Count
- 1
- Preferred Name
- 3-oxo-labda-8(17),13(16),14-triene
- Name En
- Pubchem Id
- 639683
- Smiles Canonical
- CC1(C2CCC(=C)C(C2(CCC1=O)C)CCC(=C)C=C)C
- Molecular Formula
- C20H30O
- Molecular Weight
- 286.4590
- Inchikey
- NKSHQAKXEWNSPC-ABSDTBQOSA-N
- Inchi
- InChI=1S/C20H30O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7,16-17H,1-3,8-13H2,4-6H3/t16-,17-,20+/m0/s1
- Isomeric Smiles
- C[C@]12CCC(=O)C([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4866
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxo-labda-8(17),13(16),14-triene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-oxo-labda-8(17),13(16),14-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxo-labda-8(17),13(16),14-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-oxo-labda-8(17),13(16),14-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009426
Npass
NPC39625
Tcmid
16358
Pub Chem
639683
Tcmbank
TCMBANKIN047635
Etcm Ingredient
3-Oxo-labda-8(17),13(16),14-triene
Itcmdb Generated
ITX-INGREDIENT-BD3E5BAF8F15
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7,16-17H,1-3,8-13H2,4-6H3/t16-,17-,20+/m0/s1
Mol Wt
286.459
Smiles
CC1(C2CCC(=C)C(C2(CCC1=O)C)CCC(=C)C=C)C
Mol Log P
5.486600000000005
In Ch Ikey
NKSHQAKXEWNSPC-ABSDTBQOSA-N
Mol2 Path
/TCM_database/2007_3d_all/16369.mol2
Reference
3375
Num Hdonors
0
Drug Likeness
0.493
Num Hacceptors
1
Isomeric Smiles
C[C@]12CCC(=O)C([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C
Canonical Smiles
CC1(C2CCC(=C)C(C2(CCC1=O)C)CCC(=C)C=C)C
Molecular Weight
286.230
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Molecular Formula
C20H30O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.493