ITCMDBv1
IngredientID 10164

Alnusiin

C41H26O26

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10164
Core Entity Id
14459
Source Entity Count
1
Preferred Name
Alnusiin
Name En
Pubchem Id
5281709
Smiles Canonical
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Molecular Formula
C41H26O26
Molecular Weight
934.6330
Inchikey
OAZHOQDMOPZBMN-RBKPYHMISA-N
Inchi
InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/t17-,32-,34+,35-,41?/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.7559
Num H Donors
14
Num H Acceptors
26
Num Rotatable Bonds
0
Drug Likeness
0.0340
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Alnusiin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alnusiin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alnusiin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36,38,40(48),43,46-pentadecaene-9,17,30,35,42-pentone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36,38,40(48),43,46-pentadecaene-9,17,30,35,42-pentone
Role
alias
Source
HERB_v2
Preferred
No
Name
78836-99-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
78836-99-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2606
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2606
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701000072
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701000072
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4734066
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4734066
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25937917
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25937917
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36,38,40(48),43,46-pentadecaene-9,17,30,35,42-pentone78836-99-4CHEBI:2606DTXSID701000072Q4734066SCHEMBL25937917

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015276
Tcmid
962
Pub Chem
5281709
Tcmbank
TCMBANKIN016039

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/t17-,32-,34+,35-,41?/m1/s1
Mol Wt
934.6330000000003
Smiles
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Mol Log P
1.755900000000005
In Ch Ikey
OAZHOQDMOPZBMN-RBKPYHMISA-N
Num Hdonors
14
Drug Likeness
0.034
Num Hacceptors
26
Isomeric Smiles
C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Canonical Smiles
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Herb Alias Names
78836-99-4(12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo[34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47]octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36,38,40(48),43,46-pentadecaene-9,17,30,35,42-pentone(12R,15R,32S,33R)-4,5,6,14,20,21,22,25,26,27,38,39,45,46-tetradecahydroxy-2,10,13,16,31,34,41-heptaoxanonacyclo(34.9.3.03,8.012,33.015,32.018,23.024,29.040,48.043,47)octatetraconta-1(45),3,5,7,18,20,22,24,26,28,36,38,40(48),43,46-pentadecaene-9,17,30,35,42-pentoneCHEBI:2606SCHEMBL25937917DTXSID701000072Q4734066
Molecular Weight
934.6 g/mol
Molecular Formula
C41H26O26
Molecular Formula
C41H26O26
Num Rotatable Bonds
0