Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15247
- Core Entity Id
- 20113
- Source Entity Count
- 1
- Preferred Name
- Coronarin d
- Name En
- Pubchem Id
- 138113848
- Smiles Canonical
- CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)O)C)C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- DYYYQLXAGIXUGM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3
- Isomeric Smiles
- CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3670
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coronarin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coronarin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coronarin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
coronarin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
119188-37-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
119188-37-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-hydroxyoxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-hydroxyoxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
B0005-161739
Role
alias
Source
HERB_v2
Preferred
No
Name
B0005-161739
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 73073981
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 73073981
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
119188-37-33-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-hydroxyoxolan-2-oneB0005-161739CID 73073981
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021518
Tcmid
4084
Pub Chem
13811384873073981
Tcmbank
TCMBANKIN001186
Etcm Ingredient
Coronarin D
Itcmdb Generated
ITX-INGREDIENT-ADFDDBCA5004
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3
Mol Wt
318.4570000000001
Smiles
CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)O)C)C
Mol Log P
4.367000000000004
In Ch Ikey
DYYYQLXAGIXUGM-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.467
Num Hacceptors
3
Isomeric Smiles
CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)O)C)C
Canonical Smiles
CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)O)C)C
Herb Alias Names
119188-37-33-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]-5-hydroxyoxolan-2-oneCID 73073981B0005-161739
Molecular Weight
318.220
Molecular Weight
318.4 g/mol
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.923
Quantitative Estimate Of Drug Likeness（Qed）
0.612