ITCMDBv1
IngredientID 5284

Pharbiticacid c

C38H68O21

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5284
Core Entity Id
9061
Source Entity Count
1
Preferred Name
Pharbiticacid c
Name En
Pubchem Id
21629992
Smiles Canonical
CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)O
Molecular Formula
C38H68O21
Molecular Weight
1023.0820
Inchikey
IHTNNAYGCYRBHL-AWKHDDLLSA-N
Inchi
InChI=1S/C38H68O21/c1-5-11-20(13-10-8-6-7-9-12-19(39)14-22(40)41)56-38-34(59-37-31(50)27(46)24(43)17(3)54-37)28(47)25(44)21(57-38)15-52-35-32(51)29(48)33(18(4)55-35)58-36-30(49)26(45)23(42)16(2)53-36/h16-21,23-39,42-51H,5-15H2,1-4H3,(H,40,41)/t16-,17-,18-,19?,20?,21-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36+,37+,38-/m1/s1
Isomeric Smiles
CCCC(CCCCCCCC(CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O
Cas Id
30657-76-2
Ob Score
16.4910
Mol Logp
-2.9067
Num H Donors
12
Num H Acceptors
20
Num Rotatable Bonds
21
Drug Likeness
0.0400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3S,11S)-11-[[(2R,3R,4S,5S,6R)-3-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-4,5-Dihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-4,5-D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pharbitic Acid D_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,11S)-11-[[(2R,3R,4S,5S,6R)-3-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-4,5-Dihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-4,5-D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,11S)-11-[[(2R,3R,4S,5S,6R)-3-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4,5-d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,11s)-11-[[(2r,3r,4s,5s,6r)-3-[[(2s,3r,4s,5s,6r)-3-[[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4,5-d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,11s)-11-[[(2r,3r,4s,5s,6r)-3-[[(2s,3r,4s,5s,6r)-3-[[(2s,3r,4s,5r,6s)-3,4-dihydroxy-6-methyl-5-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4,5-d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pharbitic Acid D_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pharbitic acid C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pharbitic acid d_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pharbitic acid d_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pharbiticacid C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pharbiticacid c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pharbiticacid c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pharbitic acid D_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pharbiticacid c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-tr
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydr
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trih
Role
alias
Source
TCMBank
Preferred
No
Name
pharbitic acid C_qt
Role
alias
Source
itcmdb_public
Preferred
No
Name
pharbitic acid C_qt
Role
alias
Source
TCMBank
Preferred
No
Name
pharbitic acid C_qt
Role
alias
Source
HERB_v2
Preferred
No
Name
pharbitic acid c
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,11S)-11-[[(2R,3R,4S,5S,6R)-3-[[(2S,3R,4S,5S,6R)-3-[[(2S,3R,4S,5R,6S)-3,4-Dihydroxy-6-Methyl-5-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxy]-4,5-Dihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-4,5-DPharbitic Acid D_QtPharbitic acid C(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-tr(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydr(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihpharbitic acid C_qt

Cross References

Trusted external identifiers retained for this final record.

Cas
30657-76-2
Herb
HBIN009591HBIN039404HBIN039406
Npass
NPC121980
Tcmid
1702931776
Tcmsp
MOL005243MOL005264
Sym Map
SMIT07028SMIT07049SMIT17153
Tcm Id
1920
Pub Chem
2162999222524429
Tcmbank
TCMBANKIN023952TCMBANKIN030243TCMBANKIN032029
Etcm Ingredient
Pharbitic acid C
Itcmdb Generated
ITX-INGREDIENT-BABF16947749

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C38H68O21/c1-5-11-20(13-10-8-6-7-9-12-19(39)14-22(40)41)56-38-34(59-37-31(50)27(46)24(43)17(3)54-37)28(47)25(44)21(57-38)15-52-35-32(51)29(48)33(18(4)55-35)58-36-30(49)26(45)23(42)16(2)53-36/h16-21,23-39,42-51H,5-15H2,1-4H3,(H,40,41)/t16-,17-,18-,19?,20?,21-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36+,37+,38-/m1/s1InChI=1S/C44H78O26/c1-5-11-21(13-10-8-6-7-9-12-20(46)14-24(47)48)65-43-38(32(56)28(52)23(67-43)16-61-40-34(58)29(53)25(49)17(2)62-40)70-44-39(31(55)27(51)22(15-45)66-44)69-42-36(60)33(57)37(19(4)64-42)68-41-35(59)30(54)26(50)18(3)63-41/h17-23,25-46,49-60H,5-16H2,1-4H3,(H,47,48)/t17-,18+,19-,20-,21-,22+,23+,25-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42-,43+,44-/m0/s1
Mol Wt
1023.082000000001860.9410000000009
Cas Id
30657-76-2
Smiles
CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)O
Mol Log P
-2.906699999999986-5.082499999999991
Version
v1,v2
In Ch Ikey
IHTNNAYGCYRBHL-AWKHDDLLSA-NYGDXIMXWVFTBGT-AVEKXARDSA-N
Ob Score
16.49116.49111416.491114233.0137206923.0137213.014
Suppress
0
Num Hdonors
1215
Drug Likeness
0.040.051
Num Hacceptors
2025
Isomeric Smiles
CCCC(CCCCCCCC(CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O)O)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)OCCC[C@@H](CCCCCCC[C@@H](CC(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O
Molecule Weight
1023.22260.42
Canonical Smiles
CCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)O)O)O)O)OCCCC(CCCCCCCC(CC(=O)O)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)C)OC3C(C(C(C(O3)C)O)O)O)O)O)O)O)OC4C(C(C(C(O4)C)O)O)O
Molecular Weight
860.430
Molecular Weight
1023.071023.1 g/mol
Molecular Formula
C38H68O21
Molecular Formula
C44H78O26
Molecular Formula
C38H68O21C44H78O26
Num Rotatable Bonds
2124
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.051