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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15248
- Core Entity Id
- 20114
- Source Entity Count
- 1
- Preferred Name
- Coronarin d methyl ether
- Name En
- Pubchem Id
- 102004387
- Smiles Canonical
- CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)OC)C)C
- Molecular Formula
- C21H32O3
- Molecular Weight
- 332.4840
- Inchikey
- AXVHMYNDGVQIQD-CDRZHGAUSA-N
- Inchi
- InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17-,18?,21+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\CC(OC3=O)OC)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0211
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coronarin D methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coronarin D methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coronarin d methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coronarin d methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
土羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coronarious Gingerlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-3-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methylene]dihydro-5-methoxy-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E)-3-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methylene]dihydro-5-methoxy-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
157528-81-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
157528-81-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4437807
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4437807
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023968
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023968
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coronarin D methyl ethe
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coronarin D methyl ethe
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52059
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52059
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10434
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10434
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3632
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3632
Role
alias
Source
HERB_v2
Preferred
No
Name
Methoxycoronarin D
Role
alias
Source
HERB_v2
Preferred
No
Name
Methoxycoronarin D
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
土羌活TU QIANG HUOCoronarious Gingerlily(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one(3E)-3-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methylene]dihydro-5-methoxy-2(3H)-furanone157528-81-9CHEMBL4437807CS-0023968Coronarin D methyl etheDA-52059FS-10434HY-N3632Methoxycoronarin D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021519
Tcmid
4085
Pub Chem
102004387129317070
Tcmbank
TCMBANKIN042006
Etcm Ingredient
Coronarin D methyl ether
Itcmdb Generated
ITX-INGREDIENT-CA97CFA32F31
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17-,18?,21+/m0/s1
Mol Wt
332.4840000000001
Mol Log P
5.021100000000005
In Ch Ikey
AXVHMYNDGVQIQD-CDRZHGAUSA-N
Tcm Name
土羌活
Tcm Name2
TU QIANG HUO
Mol2 Path
/TCM_database/2007_3d_all/04085.mol2
Reference
4221
Num Hdonors
0
Tcm Name En
Coronarious Gingerlily
Drug Likeness
0.413
Num Hacceptors
3
Isomeric Smiles
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\CC(OC3=O)OC)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)OC)C)C
Herb Alias Names
Methoxycoronarin D157528-81-9(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-oneCHEMBL4437807(3E)-3-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methylene]dihydro-5-methoxy-2(3H)-furanoneCoronarin D methyl etheHY-N3632DA-52059FS-10434CS-0023968
Molecular Weight
332.240
Molecular Weight
332.5 g/mol
Molecular Formula
C21H32O3
Molecular Formula
C21H32O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.546