Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35359
- Core Entity Id
- 42490
- Source Entity Count
- 1
- Preferred Name
- Toonacilin
- Name En
- Pubchem Id
- 181814
- Smiles Canonical
- CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C
- Molecular Formula
- C31H38O9
- Molecular Weight
- 554.6360
- Inchikey
- RRBQYKQIAKFGIS-AMVRVENBSA-N
- Inchi
- InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C
- Cas Id
- 66610-71-7
- Ob Score
- 18.9870
- Mol Logp
- 4.3109
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Toonacilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Toonacilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Toonacilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Toonacilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Toonacilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(Furan-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylideneoctahydroindeno[1,7a-b]oxirene-4,5-diyl diacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Furan-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylideneoctahydroindeno[1,7a-b]oxirene-4,5-diyl diacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
66610-71-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
66610-71-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O3E5R
Role
alias
Source
TCMBank
Preferred
No
Name
C08785
Role
alias
Source
HERB_v2
Preferred
No
Name
C08785
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9632
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9632
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80985200
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80985200
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108454
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108454
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
Role
alias
Source
TCMBank
Preferred
No
Name
toonacilin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(Furan-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylideneoctahydroindeno[1,7a-b]oxirene-4,5-diyl diacetate66610-71-7AC1O3E5RC08785CHEBI:9632DTXSID80985200Q27108454methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetatemethyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
66610-71-7
Herb
HBIN046546
Npass
NPC261925
Tcmid
21430
Tcmsp
MOL013018
Sym Map
SMIT13724SMIT17956
Tcm Id
24103461
Pub Chem
181814
Tcmbank
TCMBANKIN036233
Etcm Ingredient
Toonacilin
Itcmdb Generated
ITX-INGREDIENT-B185455A7105
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27-,29-,30+,31+/m0/s1
Mol Wt
554.6360000000003
Cas Id
66610-71-7
Smiles
CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C
Mol Log P
4.310900000000004
Version
v1,v2
In Ch Ikey
RRBQYKQIAKFGIS-AMVRVENBSA-N
Ob Score
18.98718.9871595618.98716
Suppress
1
Num Hdonors
0
Drug Likeness
0.219
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C
Molecule Weight
554.69
Canonical Smiles
CC(=O)OC1C(C(=C)C23C(O2)CC(C3(C1OC(=O)C)C)C4=COC=C4)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C
Herb Alias Names
66610-71-7methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetateC08785CHEBI:9632DTXSID80985200Q271084543-(Furan-3-yl)-6-[6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylideneoctahydroindeno[1,7a-b]oxirene-4,5-diyl diacetate
Molecular Weight
554.250
Molecular Weight
554.63
Molecular Formula
C31H38O9
Molecular Formula
C31H38O9
Molecular Formula
C31H38O9
Num Rotatable Bonds
6
Link Ingredient Id
13724.0
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.219