Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21132
- Core Entity Id
- 26674
- Source Entity Count
- 1
- Preferred Name
- Heleniamarin
- Name En
- Pubchem Id
- 3085349
- Smiles Canonical
- CC1CC2C3C(C4(C1=CCC4=O)C)OC(C3(C(=O)O2)C)(C)O
- Molecular Formula
- C17H22O5
- Molecular Weight
- 306.3580
- Inchikey
- OVNGADDROTVNLA-INKMIXMISA-N
- Inchi
- InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5,8,10,12-13,20H,6-7H2,1-4H3/t8-,10+,12-,13-,15+,16+,17+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@H]2[C@H]3[C@@H]([C@@]4(C1=CCC4=O)C)O[C@@]([C@]3(C(=O)O2)C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5869
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heleniamarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heleniamarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heleniamarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heleniamarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,7S,9R,12S,13R,15S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo(7.5.1.02,6.012,15)pentadec-5-ene-3,11-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,7S,9R,12S,13R,15S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1,4-Dioxadicyclopent(cd,f)azulene-3,9-dione, 2a,4a,5,6,8,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-, (2S-(2alpha,2abeta,4aalpha,6beta,9aalpha,9bbeta,9cbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1,4-Dioxadicyclopent(cd,f)azulene-3,9-dione, 2a,4a,5,6,8,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-, (2S-(2alpha,2abeta,4aalpha,6beta,9aalpha,9bbeta,9cbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
66607-74-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
66607-74-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID20139265
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID20139265
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90216774
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90216774
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,7S,9R,12S,13R,15S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo(7.5.1.02,6.012,15)pentadec-5-ene-3,11-dione(1S,2S,7S,9R,12S,13R,15S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione2H-1,4-Dioxadicyclopent(cd,f)azulene-3,9-dione, 2a,4a,5,6,8,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-, (2S-(2alpha,2abeta,4aalpha,6beta,9aalpha,9bbeta,9cbeta))-66607-74-7DTXCID20139265DTXSID90216774
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028926
Npass
NPC250113
Tcmid
9288
Pub Chem
3085349
Tcmbank
TCMBANKIN035200
Etcm Ingredient
Heleniamarin
Itcmdb Generated
ITX-INGREDIENT-827650AD9F39
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5,8,10,12-13,20H,6-7H2,1-4H3/t8-,10+,12-,13-,15+,16+,17+/m0/s1
Mol Wt
306.358
Smiles
CC1CC2C3C(C4(C1=CCC4=O)C)OC(C3(C(=O)O2)C)(C)O
Mol Log P
1.5869
In Ch Ikey
OVNGADDROTVNLA-INKMIXMISA-N
Num Hdonors
1
Drug Likeness
0.543
Num Hacceptors
5
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H]3[C@@H]([C@@]4(C1=CCC4=O)C)O[C@@]([C@]3(C(=O)O2)C)(C)O
Canonical Smiles
CC1CC2C3C(C4(C1=CCC4=O)C)OC(C3(C(=O)O2)C)(C)O
Herb Alias Names
66607-74-7DTXSID902167742H-1,4-Dioxadicyclopent(cd,f)azulene-3,9-dione, 2a,4a,5,6,8,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-, (2S-(2alpha,2abeta,4aalpha,6beta,9aalpha,9bbeta,9cbeta))-(1S,2S,7S,9R,12S,13R,15S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo(7.5.1.02,6.012,15)pentadec-5-ene-3,11-dione(1S,2S,7S,9R,12S,13R,15S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dioneDTXCID20139265
Molecular Weight
306.150
Molecular Weight
306.4 g/mol
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.774
Quantitative Estimate Of Drug Likeness（Qed）
0.686