Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15245
- Core Entity Id
- 20111
- Source Entity Count
- 1
- Preferred Name
- Coronarin b
- Name En
- Pubchem Id
- 129316571
- Smiles Canonical
- CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- FTQNGEYQJGYGFY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3
- Isomeric Smiles
- CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.9494
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coronarin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coronarin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coronarin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
coronarin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
119188-38-4
Role
alias
Source
HERB_v2
Preferred
No
Name
119188-38-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)-7-hydroxy-6,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)-7-hydroxy-6,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-1,2-Dioxepin-5-carboxaldehyde, 7-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-4,7-dihydro-3-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-1,2-Dioxepin-5-carboxaldehyde, 7-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-4,7-dihydro-3-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761532
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761532
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-72342
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-72342
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301318146
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301318146
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17145198
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17145198
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
119188-38-43-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)-7-hydroxy-6,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde3H-1,2-Dioxepin-5-carboxaldehyde, 7-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-4,7-dihydro-3-hydroxy-7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehydeAKOS040761532DA-72342DTXSID301318146SCHEMBL17145198
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021516
Tcmid
4082
Pub Chem
12931657172702906
Tcmbank
TCMBANKIN023340
Etcm Ingredient
Coronarin B
Itcmdb Generated
ITX-INGREDIENT-D30A44EF83B6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3
Mol Wt
334.4560000000001
Smiles
CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C
Mol Log P
3.949400000000003
In Ch Ikey
FTQNGEYQJGYGFY-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.472
Num Hacceptors
4
Isomeric Smiles
CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C
Canonical Smiles
CC1(CCCC2(C1CCC(=C)C2C3C=C(CC(OO3)O)C=O)C)C
Herb Alias Names
119188-38-43H-1,2-Dioxepin-5-carboxaldehyde, 7-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-4,7-dihydro-3-hydroxy-7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehydeSCHEMBL17145198DTXSID301318146AKOS040761532DA-723423-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)-7-hydroxy-6,7-dihydro-3H-1,2-dioxepine-5-carbaldehyde
Molecular Weight
334.210
Molecular Weight
334.4 g/mol
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.472