ITCMDBv1
IngredientID 35063

Thalicoside a

C42H70O14

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35063
Core Entity Id
42158
Source Entity Count
1
Preferred Name
Thalicoside a
Name En
Pubchem Id
441952
Smiles Canonical
CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C(CC=C(C)C)O
Molecular Formula
C42H70O14
Molecular Weight
799.0080
Inchikey
DWONHNNHWHSAHV-JJMLNUPDSA-N
Inchi
InChI=1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1
Isomeric Smiles
C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O
Cas Id
Ob Score
Mol Logp
0.7313
Num H Donors
10
Num H Acceptors
14
Num Rotatable Bonds
11
Drug Likeness
0.1030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Thalicoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalicoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalicoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thalicoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-(((1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-((2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl)-7,12,16-trimethyl-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
93208-45-8
Role
alias
Source
HERB_v2
Preferred
No
Name
93208-45-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9BZT
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BZT
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08985
Role
alias
Source
HERB_v2
Preferred
No
Name
C08985
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9510
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9510
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20282780
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID20282780
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331686
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331686
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108418
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108418
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,5S,6R)-2-(((1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-((2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl)-7,12,16-trimethyl-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol93208-45-8AC1L9BZTC08985CHEBI:9510DTXCID20282780DTXSID20331686Q27108418

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046170
Tcmid
21227
Pub Chem
441952
Tcmbank
TCMBANKIN017074
Etcm Ingredient
Thalicoside A
Itcmdb Generated
ITX-INGREDIENT-DD2C51D29D66

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1
Mol Wt
799.0080000000004
Smiles
CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C(CC=C(C)C)O
Mol Log P
0.7313000000000041
In Ch Ikey
DWONHNNHWHSAHV-JJMLNUPDSA-N
Num Hdonors
10
Drug Likeness
0.103
Num Hacceptors
14
Isomeric Smiles
C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O
Canonical Smiles
CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)C(CC=C(C)C)O
Herb Alias Names
93208-45-8DTXSID20331686(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolC08985AC1L9BZT(2R,3R,4S,5S,6R)-2-(((1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-((2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl)-7,12,16-trimethyl-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:9510DTXCID20282780Q27108418
Molecular Weight
798.480
Molecular Weight
799 g/mol
Molecular Formula
C42H70O14
Molecular Formula
C42H70O14
Molecular Formula
C42H70O14
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.068
Quantitative Estimate Of Drug Likeness（Qed）
0.103