Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2638
- Core Entity Id
- 6120
- Source Entity Count
- 1
- Preferred Name
- (2r,8as)-2,5,5,8a-tetramethyl-3,6-dihydro-2h-chromene
- Name En
- Pubchem Id
- 22211686
- Smiles Canonical
- CC1CC=C2C(CC=CC2(O1)C)(C)C
- Molecular Formula
- C13H20O
- Molecular Weight
- 192.3020
- Inchikey
- HUXGOQHTDHIKSS-MFKMUULPSA-N
- Inchi
- InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3/t10-,13+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC=C2[C@@](O1)(C=CCC2(C)C)C
- Cas Id
- 41678-29-9
- Ob Score
- 41.4590
- Mol Logp
- 3.4664
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R,8As)-2,5,5,8A-Tetramethyl-3,6-Dihydro-2H-Chromene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,8As)-2,5,5,8A-Tetramethyl-3,6-Dihydro-2H-Chromene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,8aS)-2,5,5,8a-tetramethyl-3,6-dihydro-2H-chromene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,8aS)-2,5,5,8a-tetramethyl-3,6-dihydro-2H-chromene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,8as)-2,5,5,8a-tetramethyl-3,6-dihydro-2h-chromene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,8as)-2,5,5,8a-tetramethyl-3,6-dihydro-2h-chromene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
41678-29-9
Herb
HBIN006537
Tcmsp
MOL011582
Sym Map
SMIT12460
Pub Chem
22211686
Tcmbank
TCMBANKIN013606
Etcm Ingredient
(2R,8aS)-2,5,5,8a-tetramethyl-3,6-dihydro-2H-chromene
Itcmdb Generated
ITX-INGREDIENT-E71BA9D12AFB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3/t10-,13+/m1/s1
Mol Wt
192.302
Cas Id
41678-29-9
Mol Log P
3.466400000000002
Version
v1,v2
In Ch Ikey
HUXGOQHTDHIKSS-MFKMUULPSA-N
Ob Score
41.45941.45911241.4591124
Suppress
0
Num Hdonors
0
Drug Likeness
0.534
Num Hacceptors
1
Isomeric Smiles
C[C@@H]1CC=C2[C@@](O1)(C=CCC2(C)C)C
Molecule Weight
192.33
Canonical Smiles
CC1CC=C2C(CC=CC2(O1)C)(C)C
Molecular Weight
192.150
Molecular Weight
192.3
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.047
Quantitative Estimate Of Drug Likeness（Qed）
0.534