Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32345
- Core Entity Id
- 39144
- Source Entity Count
- 1
- Preferred Name
- Saikosaponin s
- Name En
- Pubchem Id
- 163321589
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
- Molecular Formula
- C48H78O18
- Molecular Weight
- 943.1340
- Inchikey
- YYHHNGWWKYBCRQ-CTIIHJDWSA-N
- Inchi
- InChI=1S/C48H78O18/c1-22-31(53)33(55)37(59)41(62-22)66-39-26(19-61-40-36(58)34(56)32(54)25(18-49)63-40)64-42(38(60)35(39)57)65-30-11-12-44(4)27(45(30,5)20-50)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-51)29(52)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,44-,45+,46+,47+,48+/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)O[C@H]3CC[C@]4([C@H]([C@@]3(C)CO)CC[C@@]5([C@@H]4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)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
- -0.4952
- Num H Donors
- 12
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1230
- Polar Surface Area
- 298.0000
- Molecular Volume
- 647.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saikosaponin S
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin s
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin s
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
saikosaponin,s
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-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
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-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
219690-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
219690-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0648521
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0648521
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67378
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67378
Role
alias
Source
HERB_v2
Preferred
No
Name
E80563
Role
alias
Source
HERB_v2
Preferred
No
Name
E80563
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11515
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11515
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,4beta,16alpha)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->6)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,4beta,16alpha)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->6)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saikosaponin N
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
saikosaponin n
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
saikosaponin,s红柴胡HONG CHAI HURed Thorowax(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-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-triol219690-93-4CS-0648521DA-67378E80563HY-N11515beta-D-Glucopyranoside, (3beta,4beta,16alpha)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->6)]-Saikosaponin N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042818HBIN042811
Npass
NPC282076
Tcmid
1914519138
Pub Chem
163321589100962153
Tcmbank
TCMBANKIN048913TCMBANKIN021195
Etcm Ingredient
saikosaponin ssaikosaponin,sSaikosaponin N
Itcmdb Generated
ITX-INGREDIENT-055C565CC682ITX-INGREDIENT-10F04B2C9015ITX-INGREDIENT-180EBA500AF5ITX-INGREDIENT-47C0B80D0DD1
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C48H78O18/c1-22-31(53)33(55)37(59)41(62-22)66-39-26(19-61-40-36(58)34(56)32(54)25(18-49)63-40)64-42(38(60)35(39)57)65-30-11-12-44(4)27(45(30,5)20-50)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-51)29(52)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,44-,45+,46+,47+,48+/m0/s1
Mol Wt
943.1340000000006
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
37 Flag
37
C Count
48
Mol Log P
-0.4951999999999919
N Count
0
O Count
18
P Count
0
S Count
0
In Ch Ikey
YYHHNGWWKYBCRQ-CTIIHJDWSA-N
Tcm Name
红柴胡
Tcm Name2
HONG CHAI HU
Mol2 Path
/TCM_database/2007_3d_all/19160.mol2
Reference
2247
Num Hdonors
12
Tcm Name En
Red Thorowax
Num H Donors
12
Drug Likeness
0.123
Num Hacceptors
18
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)O[C@H]3CC[C@]4([C@H]([C@@]3(C)CO)CC[C@@]5([C@@H]4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Num H Acceptors
18
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Herb Alias Names
219690-93-4beta-D-Glucopyranoside, (3beta,4beta,16alpha)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->6)]-HY-N11515DA-67378CS-0648521E80563(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-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
942.520
Molecular Volume
647
Molecular Weight
943
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Num Rotatable Bonds
10
Num Rotatable Bonds
10
Molecular Polar Surface Area
298
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.123