ITCMDBv1
IngredientID 30332

Polianthoside g

C62H104O33

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30332
Core Entity Id
36900
Source Entity Count
1
Preferred Name
Polianthoside g
Name En
Pubchem Id
11251915
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Molecular Formula
C62H104O33
Molecular Weight
1377.4810
Inchikey
SVYMVHYOPRFIGU-FDOYOXQOSA-N
Inchi
InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-57-47(79)43(75)39(71)32(16-64)87-57)94-58-49(81)51(40(72)33(17-65)88-58)92-55-45(77)37(69)29(68)21-84-55/h22-59,63-82H,5-21H2,1-4H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,56-,57+,58+,59+,60+,61+,62-/m1/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-7.6675
Num H Donors
20
Num H Acceptors
33
Num Rotatable Bonds
21
Drug Likeness
0.0470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Polianthoside G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polianthoside g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polianthoside g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polianthoside g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
655233-84-4
Role
alias
Source
HERB_v2
Preferred
No
Name
655233-84-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510571
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510571
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

655233-84-4CHEMBL510571

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040389
Npass
NPC84111
Tcmid
17602
Pub Chem
11251915
Tcmbank
TCMBANKIN044357
Etcm Ingredient
Polianthoside G
Itcmdb Generated
ITX-INGREDIENT-D12F663C3D9D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-57-47(79)43(75)39(71)32(16-64)87-57)94-58-49(81)51(40(72)33(17-65)88-58)92-55-45(77)37(69)29(68)21-84-55/h22-59,63-82H,5-21H2,1-4H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,56-,57+,58+,59+,60+,61+,62-/m1/s1
Mol Wt
1377.481000000001
Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Mol Log P
-7.667500000000031
In Ch Ikey
SVYMVHYOPRFIGU-FDOYOXQOSA-N
Mol2 Path
/TCM_database/2007_3d_all/17616.mol2
Reference
3002
Num Hdonors
20
Drug Likeness
0.047
Num Hacceptors
33
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
CHEMBL510571655233-84-4
Molecular Weight
1376.650
Molecular Weight
1377.5 g/mol
Molecular Formula
C62H104O33
Molecular Formula
C62H104O33
Molecular Formula
C62H104O33
Num Rotatable Bonds
21
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.047