Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19634
- Core Entity Id
- 25007
- Source Entity Count
- 1
- Preferred Name
- Galeopsin
- Name En
- Pubchem Id
- 5317455
- Smiles Canonical
- CC(=O)OC1(C(=O)CC2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)C
- Molecular Formula
- C22H32O5
- Molecular Weight
- 376.4930
- Inchikey
- CVAJBQDXBZONMK-MQGJPIDWSA-N
- Inchi
- InChI=1S/C22H32O5/c1-15(23)27-21(5)18(24)13-17-19(2,3)9-6-10-20(17,4)22(21,25)11-7-16-8-12-26-14-16/h8,12,14,17,25H,6-7,9-11,13H2,1-5H3/t17-,20-,21-,22-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)C
- Cas Id
- 76475-16-6
- Ob Score
- 61.0150
- Mol Logp
- 4.0705
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Galeopsin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Galeopsin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Galeopsin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Galeopsin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Galeopsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
galeopsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
76475-16-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
76475-16-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSVMA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVMA
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS040761759
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761759
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(1S,2R,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
76475-16-6AC1NSVMAAKOS040761759[(1S,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate[(1S,2R,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
76475-16-6
Herb
HBIN027023
Tcmid
8091
Tcmsp
MOL001418
Sym Map
SMIT00457
Pub Chem
53174557838493692966417
Tcmbank
TCMBANKIN048579
Etcm Ingredient
Galeopsin
Itcmdb Generated
ITX-INGREDIENT-60E4F938ED1A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H32O5/c1-15(23)27-21(5)18(24)13-17-19(2,3)9-6-10-20(17,4)22(21,25)11-7-16-8-12-26-14-16/h8,12,14,17,25H,6-7,9-11,13H2,1-5H3/t17-,20-,21-,22-/m0/s1
Mol Wt
376.4930000000002
Cas Id
76475-16-6
Smiles
CC(=O)OC1(C(=O)CC2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)C
Mol Log P
4.070500000000004
Version
v1,v2
In Ch Ikey
CVAJBQDXBZONMK-MQGJPIDWSA-N
Ob Score
61.01561.01547561.01547548
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/3208.mol2
Reference
1543, 4493, 4534
Num Hdonors
1
Drug Likeness
0.802
Num Hacceptors
5
Isomeric Smiles
CC(=O)O[C@]1(C(=O)C[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)C
Molecule Weight
376.54
Canonical Smiles
CC(=O)OC1(C(=O)CC2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C)C
Herb Alias Names
76475-16-6[(1S,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetateAKOS040761759
Molecular Weight
376.220
Molecular Weight
376.49
Molecule Formula
C22H32O5
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Molecular Formula
C22H32O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.469
Quantitative Estimate Of Drug Likeness（Qed）
0.802