Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21902
- Core Entity Id
- 27529
- Source Entity Count
- 1
- Preferred Name
- Hypoglaucin g
- Name En
- Pubchem Id
- 10534151
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(=O)C)OC(=O)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)O
- Molecular Formula
- C51H82O23
- Molecular Weight
- 1063.1940
- Inchikey
- OJBSJPFDQZUALV-VGGUCXCSSA-N
- Inchi
- InChI=1S/C51H82O23/c1-20(19-66-46-40(62)39(61)36(58)30(17-52)71-46)7-10-32(55)70-29-16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,6)33(29)21(2)54)69-49-45(74-48-42(64)38(60)35(57)23(4)68-48)43(65)44(31(18-53)72-49)73-47-41(63)37(59)34(56)22(3)67-47/h8,20,22-23,25-31,33-49,52-53,56-65H,7,9-19H2,1-6H3/t20?,22-,23-,25-,26+,27-,28-,29-,30+,31+,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45+,46+,47-,48-,49+,50-,51-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@@H]([C@@H]7C(=O)C)OC(=O)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.2024
- Num H Donors
- 12
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0580
- Polar Surface Area
- 397.0000
- Molecular Volume
- 715.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypoglaucin G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypoglaucin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hypoglaucin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypoglaucin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
海锦萆薢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI JIN BI XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEMBL500446
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500446
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL564350
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL564350
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海锦萆薢HAI JIN BI XIECHEMBL500446SCHEMBL564350[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029853
Npass
NPC78558
Tcmid
10895
Pub Chem
1053415152931514
Tcmbank
TCMBANKIN041370
Etcm Ingredient
Hypoglaucin G
Itcmdb Generated
ITX-INGREDIENT-81A2F93D168D
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-2
In Ch I
InChI=1S/C51H82O23/c1-20(19-66-46-40(62)39(61)36(58)30(17-52)71-46)7-10-32(55)70-29-16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,6)33(29)21(2)54)69-49-45(74-48-42(64)38(60)35(57)23(4)68-48)43(65)44(31(18-53)72-49)73-47-41(63)37(59)34(56)22(3)67-47/h8,20,22-23,25-31,33-49,52-53,56-65H,7,9-19H2,1-6H3/t20?,22-,23-,25-,26+,27-,28-,29-,30+,31+,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45+,46+,47-,48-,49+,50-,51-/m0/s1
Mol Wt
1063.194
37 Flag
37
C Count
49
Mol Log P
-2.202399999999984
N Count
0
O Count
27
P Count
0
S Count
0
In Ch Ikey
OJBSJPFDQZUALV-VGGUCXCSSA-N
Tcm Name
海锦萆薢
Tcm Name2
HAI JIN BI XIE
Mol2 Path
/TCM_database/2007_3d_all/10896.mol2
Reference
4692
Num Hdonors
12
Num H Donors
12
Drug Likeness
0.058
Num Hacceptors
23
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@@H]([C@@H]7C(=O)C)OC(=O)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)CO)O)O)O
Num H Acceptors
27
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(=O)C)OC(=O)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)O)O
Herb Alias Names
SCHEMBL564350CHEMBL500446[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Molecular Weight
1098.470
Molecular Volume
715
Molecular Weight
1063.2 g/mol
Molecular Formula
C49H78O27
Molecular Formula
C51H82O23
Num Rotatable Bonds
16
Num Rotatable Bonds
19
Molecular Polar Surface Area
397
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.029