ITCMDBv1
IngredientID 31862

Polygonin

C27H44O4

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31862
Core Entity Id
38607
Source Entity Count
1
Preferred Name
Polygonin
Name En
Pubchem Id
12304363
Smiles Canonical
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])( [H])O2)O3)[C@]3([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C27H44O4
Molecular Weight
432.6450
Inchikey
NCLLSOCDVMFDSK-NMLFMCQHSA-N
Inchi
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
4.7646
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.5790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Polygonin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Polygonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polygonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polygonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhodeasapogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhodeasapogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhodeasapogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhodeasapogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
铃兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LING LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lily of Valley
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(25S)-5beta-spirostan-1beta,3beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25S)-5beta-spirostan-1beta,3beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1beta-Hydroxyneotigogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1beta-Hydroxyneotigogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
82373-93-1
Role
alias
Source
HERB_v2
Preferred
No
Name
82373-93-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01080033
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01080033
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhodeasapagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhodeasapagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-1,3-diol, (1beta,3beta,5alpha,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-1,3-diol, (1beta,3beta,5alpha,25S)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Rhodeasapogenin铃兰LING LANLily of Valley(25S)-5beta-spirostan-1beta,3beta-diol1beta-Hydroxyneotigogenin82373-93-1LMST01080033RhodeasapageninSpirostan-1,3-diol, (1beta,3beta,5alpha,25S)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040437HBIN042235
Npass
NPC14301NPC297071
Tcmid
1876624875
Sym Map
SMIT02326
Tcm Id
1694
Pub Chem
1230436321123609
Tcmbank
TCMBANKIN057103TCMBANKIN060505
Etcm Ingredient
Rhodeasapogenin
Itcmdb Generated
ITX-INGREDIENT-62C40B18C81FITX-INGREDIENT-71090BC1B439

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
Mol Wt
432.6450000000002
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])( [H])O2)O3)[C@]3([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])[C@@]1([H])O[H]CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)O)C)C)C)OC1
Mol Log P
4.764600000000005
Version
v1,v2
In Ch Ikey
NCLLSOCDVMFDSK-NMLFMCQHSA-NNCLLSOCDVMFDSK-YHKJMRFISA-N
Suppress
0
Tcm Name
铃兰
Tcm Name2
LING LAN
Mol2 Path
/TCM_database/2003_3d_all/7325.mol2
Reference
6
Num Hdonors
2
Tcm Name En
Lily of Valley
Drug Likeness
0.579
Num Hacceptors
4
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)O)C)C)C)OC1
Herb Alias Names
Spirostan-1,3-diol, (1beta,3beta,5alpha,25S)-1beta-Hydroxyneotigogenin82373-93-1
Molecular Weight
432.320
Molecular Weight
432.6 g/mol
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.796
Quantitative Estimate Of Drug Likeness（Qed）
0.579