Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23081
- Core Entity Id
- 28843
- Source Entity Count
- 1
- Preferred Name
- Isovelleral
- Name En
- Pubchem Id
- 37839
- Smiles Canonical
- CC1(CC2C=C(C3(CC3(C2C1)C)C=O)C=O)C
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- PJAAESPGJOSQGZ-DZGBDDFRSA-N
- Inchi
- InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
- Isomeric Smiles
- C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.7730
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isovelleral
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isovelleral
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isovelleral
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isovelleral
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Isovelleral
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
37841-91-1
Role
alias
Source
HERB_v2
Preferred
No
Name
37841-91-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 2506661
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2506661
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1699
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1699
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso-Velleral
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 299922
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 299922
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-475W04BXJ7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-475W04BXJ7
Role
alias
Source
itcmdb_public
Preferred
No
Name
marasmane
Role
alias
Source
HERB_v2
Preferred
No
Name
marasmane
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Isovelleral(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde37841-91-1BRN 2506661CCRIS 1699Iso-VelleralNSC 299922UNII-475W04BXJ7marasmane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031341
Tcmid
11765
Pub Chem
37839
Tcmbank
TCMBANKIN042964
Etcm Ingredient
Isovelleral
Itcmdb Generated
ITX-INGREDIENT-AA6B3A3D6971
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
Mol Wt
232.323
Smiles
CC1(CC2C=C(C3(CC3(C2C1)C)C=O)C=O)C
Mol Log P
2.773000000000001
In Ch Ikey
PJAAESPGJOSQGZ-DZGBDDFRSA-N
Mol2 Path
/TCM_database/2007_3d_all/11768.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.686
Num Hacceptors
2
Isomeric Smiles
C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O
Canonical Smiles
CC1(CC2C=C(C3(CC3(C2C1)C)C=O)C=O)C
Herb Alias Names
37841-91-1Iso-Velleral(+)-IsovelleralmarasmaneCCRIS 1699(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehydeNSC 299922UNII-475W04BXJ7BRN 2506661
Molecular Weight
232.150
Molecular Weight
232.32 g/mol
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.877
Quantitative Estimate Of Drug Likeness（Qed）
0.686