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
- 24772
- Core Entity Id
- 30728
- Source Entity Count
- 1
- Preferred Name
- Litseahumulane b
- Name En
- Pubchem Id
- 101248190
- Smiles Canonical
- CC1CCC(=O)C(=C)CCC(C(C=C1)(C)C)O
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- SSWUIXHLQYARRL-ULOCGOKBSA-N
- Inchi
- InChI=1S/C15H24O2/c1-11-5-7-13(16)12(2)6-8-14(17)15(3,4)10-9-11/h9-11,14,17H,2,5-8H2,1,3-4H3/b10-9+/t11-,14+/m0/s1
- Isomeric Smiles
- C[C@H]\1CCC(=O)C(=C)CC[C@H](C(/C=C1)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2651
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Litseahumulane B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Litseahumulane B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Litseahumulane b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Litseahumulane b
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,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5E,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
543698-82-4
Role
alias
Source
HERB_v2
Preferred
No
Name
543698-82-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL512755
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL512755
Role
alias
Source
itcmdb_public
Preferred
No
Name
Litseahumulane A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Litseahumulane a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
litseahumulane a
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
跌打老DIE DA LAOWhorlleaf Litse(4S,5E,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one543698-82-4CHEMBL512755Litseahumulane A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033419HBIN033418
Npass
NPC258757
Tcmid
1292712926
Pub Chem
10124819010988275101248189
Tcmbank
TCMBANKIN044081TCMBANKIN040359
Etcm Ingredient
Litseahumulane BLitseahumulane A
Itcmdb Generated
ITX-INGREDIENT-902C4339D679ITX-INGREDIENT-381633321E34
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O2/c1-11-5-7-13(16)12(2)6-8-14(17)15(3,4)10-9-11/h9-11,14,17H,2,5-8H2,1,3-4H3/b10-9+/t11-,14+/m0/s1
Mol Wt
236.355
Smiles
CC1CCC(=O)C(=C)CCC(C(C=C1)(C)C)O
Mol Log P
3.265100000000003
In Ch Ikey
SSWUIXHLQYARRL-ULOCGOKBSA-N
Tcm Name
跌打老
Tcm Name2
DIE DA LAO
Mol2 Path
/TCM_database/2007_3d_all/12933.mol2
Reference
4688
Num Hdonors
1
Tcm Name En
Whorlleaf Litse
Drug Likeness
0.518
Num Hacceptors
2
Isomeric Smiles
C[C@H]\1CCC(=O)C(=C)CC[C@H](C(/C=C1)(C)C)O
Canonical Smiles
CC1CCC(=O)C(=C)CCC(C(C=C1)(C)C)O
Herb Alias Names
CHEMBL512755(4S,5E,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one543698-82-4
Molecular Weight
236.180
Molecular Weight
236.35 g/mol
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.636
Quantitative Estimate Of Drug Likeness（Qed）
0.518