Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35308
- Core Entity Id
- 42433
- Source Entity Count
- 1
- Preferred Name
- Tinyatoxin
- Name En
- Pubchem Id
- 5481
- Smiles Canonical
- CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
- Molecular Formula
- C36H38O8
- Molecular Weight
- 598.6920
- Inchikey
- WWZMXEIBZCEIFB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3
- Isomeric Smiles
- CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7361
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tinyatoxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tinyatoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tinyatoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tinyatoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tinyatoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-7H-2,9b-epoxyazuleno[5',4':3,4]benzo[1,2-d][1,3]dioxol-5-yl)methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-7H-2,9b-epoxyazuleno[5',4':3,4]benzo[1,2-d][1,3]dioxol-5-yl)methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
58821-95-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
58821-95-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040754216
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040754216
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9941913
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9941913
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetate(2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-7H-2,9b-epoxyazuleno[5',4':3,4]benzo[1,2-d][1,3]dioxol-5-yl)methyl 2-(4-hydroxyphenyl)acetate58821-95-7AKOS040754216SCHEMBL9941913
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046478
Npass
NPC253989
Tcmid
21386
Sym Map
SMIT27201
Pub Chem
548176972186
Tcmbank
TCMBANKIN030228
Etcm Ingredient
Tinyatoxin
Itcmdb Generated
ITX-INGREDIENT-318DF932A8C3ITX-INGREDIENT-DA921A907C56
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3
Mol Wt
598.6920000000001
Smiles
CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
Mol Log P
4.736100000000006
Version
v2
In Ch Ikey
WWZMXEIBZCEIFB-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.348
Num Hacceptors
8
Isomeric Smiles
CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
Canonical Smiles
CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
Herb Alias Names
58821-95-7(13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetate(2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-7H-2,9b-epoxyazuleno[5',4':3,4]benzo[1,2-d][1,3]dioxol-5-yl)methyl 2-(4-hydroxyphenyl)acetateSCHEMBL9941913AKOS040754216
Molecular Weight
598.260
Molecular Weight
598.7 g/mol
Molecular Formula
C36H38O8
Molecular Formula
C36H38O8
Molecular Formula
C36H38O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.348