Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21532
- Core Entity Id
- 27119
- Source Entity Count
- 1
- Preferred Name
- Hispanone
- Name En
- Pubchem Id
- 10402561
- Smiles Canonical
- CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3=COC=C3
- Molecular Formula
- C20H28O2
- Molecular Weight
- 300.4420
- Inchikey
- DGCSFZBBNZMTAQ-AZUAARDMSA-N
- Inchi
- InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11,13,18H,5-7,9-10,12H2,1-4H3/t18-,20+/m0/s1
- Isomeric Smiles
- CC1=C([C@]2(CCCC([C@@H]2CC1=O)(C)C)C)CCC3=COC=C3
- Cas Id
- Ob Score
- Mol Logp
- 5.3341
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hispanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hispanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hispanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hispanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hispanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hispanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
82462-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
82462-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761835
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761835
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50553478
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50553478
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4753179
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4753179
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0144125
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0144125
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8415
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8415
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13446722
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13446722
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one82462-67-7AKOS040761835BDBM50553478CHEMBL4753179CS-0144125HY-N8415SCHEMBL13446722
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029425
Npass
NPC126675
Tcmid
9559
Sym Map
SMIT15765
Pub Chem
10402561
Tcmbank
TCMBANKIN046703
Etcm Ingredient
Hispanone
Itcmdb Generated
ITX-INGREDIENT-C5E16AE0F6FA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11,13,18H,5-7,9-10,12H2,1-4H3/t18-,20+/m0/s1
Mol Wt
300.442
Smiles
CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3=COC=C3
Mol Log P
5.334100000000006
Version
v1,v2
In Ch Ikey
DGCSFZBBNZMTAQ-AZUAARDMSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/09560.mol2
Reference
4493, 4534
Num Hdonors
0
Drug Likeness
0.754
Num Hacceptors
2
Isomeric Smiles
CC1=C([C@]2(CCCC([C@@H]2CC1=O)(C)C)C)CCC3=COC=C3
Canonical Smiles
CC1=C(C2(CCCC(C2CC1=O)(C)C)C)CCC3=COC=C3
Herb Alias Names
82462-67-7(4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-oneCHEMBL4753179(4aS,8aS)-4-(2-(furan-3-yl)ethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-oneSCHEMBL13446722HY-N8415BDBM50553478AKOS040761835CS-0144125
Molecular Weight
300.210
Molecular Weight
300.4 g/mol
Molecule Formula
C20H28O2
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.775
Quantitative Estimate Of Drug Likeness（Qed）
0.754