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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21813
- Core Entity Id
- 27432
- Source Entity Count
- 1
- Preferred Name
- Hydroxysaikosaponin c
- Name En
- Pubchem Id
- 163321596
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)CC3CCC4(C(C3(C)C)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)O)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
- Molecular Formula
- C49H82O17
- Molecular Weight
- 943.1780
- Inchikey
- FYSPDOVIRIPTOC-UYMPCGPXSA-N
- Inchi
- InChI=1S/C49H82O17/c1-22-32(54)35(57)39(61)43(63-22)66-40-29(20-62-42-38(60)36(58)34(56)28(19-50)65-42)64-27(33(55)37(40)59)15-23-9-11-46(6)30(45(23,4)5)10-12-47(7)41(46)26(52)16-24-25-17-44(2,3)13-14-49(25,21-51)31(53)18-48(24,47)8/h16,22-23,25-43,50-61H,9-15,17-21H2,1-8H3/t22-,23+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43-,46-,47+,48+,49+/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[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2467
- Num H Donors
- 12
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroxysaikosaponin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydroxysaikosaponin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxysaikosaponin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydroxy saikosaponin c
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
紫胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sickle-leaved Hare’s-ear
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54187
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54187
Role
alias
Source
HERB_v2
Preferred
No
Name
E80618
Role
alias
Source
HERB_v2
Preferred
No
Name
E80618
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
hydroxy saikosaponin c紫胡ZI HUSickle-leaved Hare’s-ear(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triolDA-54187E80618
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029759
Tcmid
10685
Pub Chem
163321596
Tcmbank
TCMBANKIN002177
Etcm Ingredient
hydroxy saikosaponin c
Itcmdb Generated
ITX-INGREDIENT-5A844CDC2686ITX-INGREDIENT-F5191E3D8A56
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C49H82O17/c1-22-32(54)35(57)39(61)43(63-22)66-40-29(20-62-42-38(60)36(58)34(56)28(19-50)65-42)64-27(33(55)37(40)59)15-23-9-11-46(6)30(45(23,4)5)10-12-47(7)41(46)26(52)16-24-25-17-44(2,3)13-14-49(25,21-51)31(53)18-48(24,47)8/h16,22-23,25-43,50-61H,9-15,17-21H2,1-8H3/t22-,23+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43-,46-,47+,48+,49+/m0/s1
Mol Wt
943.1780000000006
Mol Log P
0.246700000000006
In Ch Ikey
FYSPDOVIRIPTOC-UYMPCGPXSA-N
Tcm Name
紫胡
Tcm Name2
ZI HU
Mol2 Path
/TCM_database/2007_3d_all/10686.mol2
Reference
2247
Num Hdonors
12
Tcm Name En
Sickle-leaved Hare’s-ear
Drug Likeness
0.138
Num Hacceptors
17
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[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@@H](C=C6[C@]5(C[C@@H]([C@@]7([C@H]6CC(CC7)(C)C)CO)O)C)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)CC3CCC4(C(C3(C)C)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)O)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Herb Alias Names
DA-54187E80618(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[[(3R,4aS,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]methyl]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular Weight
960.530
Molecular Formula
C48H80O19
Molecular Formula
C49H82O17
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.868
Quantitative Estimate Of Drug Likeness（Qed）
0.088