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
- 13408
- Core Entity Id
- 18072
- Source Entity Count
- 1
- Preferred Name
- Calanolide e2
- Name En
- Pubchem Id
- 454259
- Smiles Canonical
- CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O
- Molecular Formula
- C22H28O6
- Molecular Weight
- 388.4600
- Inchikey
- QVXVUACNNIWBIU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3
- Isomeric Smiles
- CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9688
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calanolide E2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calanolide e2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calanolide e2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
calanolide e2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
142566-61-8
Role
alias
Source
HERB_v2
Preferred
No
Name
142566-61-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano(2,3-f)chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65554
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65554
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL92735
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL92735
Role
alias
Source
HERB_v2
Preferred
No
Name
Calanolide E
Role
alias
Source
HERB_v2
Preferred
No
Name
Calanolide E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calanolide E1,E2
Role
alias
Source
HERB_v2
Preferred
No
Name
Calanolide E1,E2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calanolide E2 (diastereoisomer of calanolide E1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calanolide E2 (diastereoisomer of calanolide E1)
Role
alias
Source
HERB_v2
Preferred
No
Name
calanolide E1
Role
alias
Source
itcmdb_public
Preferred
No
Name
calanolide E1
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
142566-61-85-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano(2,3-f)chromen-8-one5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-oneCHEBI:65554CHEMBL92735Calanolide ECalanolide E1,E2Calanolide E2 (diastereoisomer of calanolide E1)calanolide E1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019334
Npass
NPC177995
Tcmid
2942
Pub Chem
454259
Tcmbank
TCMBANKIN044457
Etcm Ingredient
Calanolide E2
Itcmdb Generated
ITX-INGREDIENT-C585D1611419
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3
Mol Wt
388.4600000000001
Smiles
CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O
Mol Log P
3.968800000000004
In Ch Ikey
QVXVUACNNIWBIU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02942.mol2
Reference
4767
Num Hdonors
2
Drug Likeness
0.45
Num Hacceptors
6
Isomeric Smiles
CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O
Canonical Smiles
CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O
Herb Alias Names
Calanolide E142566-61-85-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-oneCHEBI:65554Calanolide E2 (diastereoisomer of calanolide E1)Calanolide E1,E2calanolide E15-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano(2,3-f)chromen-8-oneCHEMBL92735
Molecular Weight
388.190
Molecular Weight
388.5 g/mol
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Molecular Formula
C22H28O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.908
Quantitative Estimate Of Drug Likeness（Qed）
0.450