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
- 24770
- Core Entity Id
- 30726
- Source Entity Count
- 1
- Preferred Name
- Litseagermacrane
- Name En
- Pubchem Id
- 10060039
- Smiles Canonical
- CC1CCC(=O)C(=C)CCC(C=C1)C(C)(C)O
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- RJCCYTWCDOEWGM-UCYCBVHCSA-N
- Inchi
- InChI=1S/C15H24O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h5,8,11,13,17H,2,6-7,9-10H2,1,3-4H3/b8-5+/t11-,13-/m1/s1
- Isomeric Smiles
- C[C@H]\1CCC(=O)C(=C)CC[C@@H](/C=C1)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2651
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Litseagermacrane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Litseagermacrane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Litseagermacrane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Litseagermacrane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
跌打老
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIE DA LAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whorlleaf Litse
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S,5E,7S)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5E,7S)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
543698-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
543698-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL453713
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL453713
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
跌打老DIE DA LAOWhorlleaf Litse(4S,5E,7S)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one543698-80-2CHEMBL453713
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033417
Npass
NPC251171
Tcmid
12925
Pub Chem
10060039101248188
Tcmbank
TCMBANKIN049593
Etcm Ingredient
Litseagermacrane
Itcmdb Generated
ITX-INGREDIENT-EB95B5E5FAD2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h5,8,11,13,17H,2,6-7,9-10H2,1,3-4H3/b8-5+/t11-,13-/m1/s1
Mol Wt
236.355
Mol Log P
3.265100000000003
In Ch Ikey
RJCCYTWCDOEWGM-UCYCBVHCSA-N
Tcm Name
跌打老
Tcm Name2
DIE DA LAO
Mol2 Path
/TCM_database/2007_3d_all/12931.mol2
Reference
4688
Num Hdonors
1
Tcm Name En
Whorlleaf Litse
Drug Likeness
0.56
Num Hacceptors
2
Isomeric Smiles
C[C@H]\1CCC(=O)C(=C)CC[C@@H](/C=C1)C(C)(C)O
Canonical Smiles
CC1CCC(=O)C(=C)CCC(C=C1)C(C)(C)O
Herb Alias Names
CHEMBL453713(4S,5E,7S)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one543698-80-2
Molecular Weight
236.180
Molecular Weight
236.35 g/mol
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.104
Quantitative Estimate Of Drug Likeness（Qed）
0.560