Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32323
- Core Entity Id
- 39119
- Source Entity Count
- 1
- Preferred Name
- Saikosaponin
- Name En
- Pubchem Id
- 134715169
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@]([H])(O[H])C3([H])[H])[C@@]34C([H ])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([ H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- GLQYFMRUYWFXGT-TZWHAUNMSA-N
- Inchi
- InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22+,23+,24+,26+,27+,28-,29-,30-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
- Cas Id
- 58316-41-9
- Ob Score
- 13.4480
- Mol Logp
- 1.3854
- Num H Donors
- 4
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.1250
- Polar Surface Area
- 219.0000
- Molecular Volume
- 546.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saikosaponin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B1_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B2_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B4_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin B1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B1_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin B2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin B2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B2_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin B3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B4
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin B4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin B4_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin L
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin b1_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin b1_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin b2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin b2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin b2_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin b2_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin b3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin b3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin b4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin b4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin b4_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin b4_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin l
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin l
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
saikosaponin B1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
saikosaponin b1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
saikosaponin b1_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
saikosaponin b2_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
saikosaponin b4_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
saikosaponin l
Role
preferred
Source
TCMBank
Preferred
Yes
Name
saikosaponin,b3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
紫胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
紫胡; 黑柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
银洲柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黑柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HEI CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YIN ZHOU CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZI HU; HEI CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sickle-leaved Hare's-ear; BIack Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sickle-leaved Hare’s-ear
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yinchow Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-(((3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl)oxy)-6-methyltetrahydro-2H-pyran-4-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-(((3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl)oxy)-6-methyltetrahydro-2H-pyran-4-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
58316-41-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
58316-41-9
Role
alias
Source
HERB_v2
Preferred
No
Name
58316-42-0
Role
alias
Source
HERB_v2
Preferred
No
Name
58316-42-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
58558-08-0
Role
alias
Source
HERB_v2
Preferred
No
Name
58558-08-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
58558-09-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
58558-09-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34084
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34084
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025311526
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025311526
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962056
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962056
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040759335
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040759335
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50421803
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50421803
Role
alias
Source
itcmdb_public
Preferred
No
Name
C43H72O14
Role
alias
Source
itcmdb_public
Preferred
No
Name
C43H72O14
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:183954
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:183954
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2144305
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2144305
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3613729
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3613729
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3792981
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3792981
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3794000
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3794000
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101316887
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101316887
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40670024
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40670024
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601316913
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601316913
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2205G13
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2205G13
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0247
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0247
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0248
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0248
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4218
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4218
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4219
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4219
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002473070
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002473070
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19177658
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19177658
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7518825
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7518825
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7523565
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7523565
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR001397174
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001397174
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saikosaponin
Role
alias
Source
HERB_v2
Preferred
No
Name
Saikosaponin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saikosaponin B2
Role
alias
Source
HERB_v2
Preferred
No
Name
Saikosaponin B2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saikosaponin L
Role
alias
Source
HERB_v2
Preferred
No
Name
Saikosaponin L
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saikosaponin-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saikosaponin-B
Role
alias
Source
HERB_v2
Preferred
No
Name
SaikosaponinB1
Role
alias
Source
itcmdb_public
Preferred
No
Name
SaikosaponinB1
Role
alias
Source
HERB_v2
Preferred
No
Name
WRYJYFCCMSVEPQ-ORAXXRKOSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
WRYJYFCCMSVEPQ-ORAXXRKOSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,4alpha,11alpha,16beta)-16,23,28-trihydroxy-11-methoxyolean-12-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Galactopyranoside, (3beta,4alpha,11alpha,16beta)-16,23,28-trihydroxy-11-methoxyolean-12-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
saikosaponin B3
Role
alias
Source
itcmdb_public
Preferred
No
Name
saikosaponin B3
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Saikosaponin BSaikosaponin B1_QtSaikosaponin B2_QtSaikosaponin B4_QtSaikosaponin B1Saikosaponin B2Saikosaponin B3Saikosaponin B4Saikosaponin Lsaikosaponin,b3柴胡紫胡紫胡; 黑柴胡银洲柴胡黑柴胡Bupleurum chinenseBupleurum scorzonerifoliumHEI CHAI HUYIN ZHOU CHAI HUZI HUZI HU; HEI CHAI HUBlack ThorowaxRadix BupleuriSickle-leaved Hare's-ear; BIack ThorowaxSickle-leaved Hare’s-earYinchow Thorowax(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-(((3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl)oxy)-6-methyltetrahydro-2H-pyran-4-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol58316-41-958316-42-058558-08-058558-09-1AC-34084AKOS025311526AKOS032962056AKOS040759335BDBM50421803C43H72O14CHEBI:183954CHEMBL2144305CHEMBL3613729CHEMBL3792981CHEMBL3794000DTXSID101316887DTXSID40670024DTXSID601316913HMS2205G13HY-N0247HY-N0248HY-N4218HY-N4219MLS002473070SCHEMBL19177658SCHEMBL7518825SCHEMBL7523565SMR001397174Saikosaponin-BSaikosaponinB1WRYJYFCCMSVEPQ-ORAXXRKOSA-Nbeta-D-Galactopyranoside, (3beta,4alpha,11alpha,16beta)-16,23,28-trihydroxy-11-methoxyolean-12-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
58316-41-958558-08-058558-09-1
Herb
HBIN042784HBIN042788HBIN042789HBIN042790HBIN042791HBIN042792HBIN042793HBIN042795HBIN042796HBIN042809
Npass
NPC109792NPC110656NPC148392NPC263283NPC326700
Tcmid
191281912919130191362441530451
Tcmsp
MOL004636MOL004693MOL004694MOL004695MOL004696MOL004697MOL004699MOL004700
Sym Map
SMIT01044SMIT01045SMIT01046SMIT01047SMIT06522SMIT06565SMIT06566SMIT06568SMIT18607
Tcm Id
1304
Pub Chem
13471516921637635216376362163764244202893573581609875547
Tcmbank
TCMBANKIN024771TCMBANKIN026537TCMBANKIN029641TCMBANKIN032639TCMBANKIN037842TCMBANKIN043876TCMBANKIN046313TCMBANKIN048852TCMBANKIN050724TCMBANKIN055883TCMBANKIN057045TCMBANKIN057150TCMBANKIN060244
Etcm Ingredient
Saikosaponin BSaikosaponin B2Saikosaponin Lsaikosaponin B1saikosaponin b3saikosaponin,b3
Itcmdb Generated
ITX-INGREDIENT-1A1742B90E93ITX-INGREDIENT-4B8475F83C0DITX-INGREDIENT-62BCDB504334ITX-INGREDIENT-62FCEAF2A110ITX-INGREDIENT-69A524B1528BITX-INGREDIENT-7F6DDDF0CBDDITX-INGREDIENT-8143368FA7E1ITX-INGREDIENT-985FD1417470ITX-INGREDIENT-C5A32FAAA9E8ITX-INGREDIENT-C7C3C33710B0ITX-INGREDIENT-C924B2FAF223ITX-INGREDIENT-CDDDCCB29A73ITX-INGREDIENT-DCF0283EFE3AITX-INGREDIENT-E36B5B681940ITX-INGREDIENT-FBB8B3367151ITX-INGREDIENT-FF941D39F87B
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
01
In Ch I
InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22+,23+,24+,26+,27+,28-,29-,30-/m1/s1InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25?,26?,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-/m1/s1InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-/m1/s1
Mol Wt
472.7100000000003780.9930000000006813.0350000000007
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@]([H])(O[H])C3([H])[H])[C@@]34C([H
])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([
H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@]([H])(O[H])C3([H])[H])[C@@]3
4C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])
[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O7)[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(OC([H])([H])[H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@@]([H])
(O[H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]6([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]
([H])(O[C@]([H])(O[C@]7([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@@]6([H])O[H]CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)OCC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)CO)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])
C(=C(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4(C([H])([H])O[H])[C@@]([H])(O[H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C7([H])[H])[C@]7([H])[C@
]3(C([H])([H])[H])C([H])([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H][C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])
C(=C(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4(C([H])([H])O[H])[C@]([H])(O[H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C7([H])[H])[C@]7([H])[C@]
3(C([H])([H])[H])C([H])([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
4243
Mol Log P
1.3854000000000041.6806000000000025.004600000000006
N Count
0
O Count
1314
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GLQYFMRUYWFXGT-TZWHAUNMSA-NGLQYFMRUYWFXGT-ZGFARVGISA-NQGNVMEXLLPGQEV-CBTLCSIXSA-NWRYJYFCCMSVEPQ-MNIDVGFKSA-NWRYJYFCCMSVEPQ-ORAXXRKOSA-NWRYJYFCCMSVEPQ-WVKLOLBYSA-N
Ob Score
13.44813.4483808613.44838113.79413.7943105813.79431118.91818.91820818.9182081720.4520.4503149120.4503155.9368489585.9376.6996.6990003438.8378.837389579.5649.56425177
Suppress
0
Tcm Name
柴胡紫胡紫胡; 黑柴胡银洲柴胡黑柴胡
Tcm Name2
Bupleurum chinenseBupleurum scorzonerifoliumHEI CHAI HUYIN ZHOU CHAI HUZI HUZI HU; HEI CHAI HU
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/saikosaponin b2.mol2/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/saikosaponin l.mol2/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/saikosaponin b1.mol2/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/saikosaponin b3.mol2/TCM_database/2003_3d_all/7450.mol2/TCM_database/2003_3d_all/7455.mol2/TCM_database/2007_3d_all/19143.mol2/TCM_database/2007_3d_all/19144.mol2/TCM_database/2007_3d_all/19145.mol2
Reference
264, 407660660, 900900
Num Hdonors
49
Tcm Name En
Black ThorowaxRadix BupleuriSickle-leaved Hare's-ear; BIack ThorowaxSickle-leaved Hare’s-earYinchow Thorowax
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Num H Donors
109
Drug Likeness
0.1250.1680.456
Num Hacceptors
13144
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@H]2C=CC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O
Molecule Weight
472.78504.83781.1813.15
Num H Acceptors
1314
Canonical Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CCC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)OCC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
Herb Alias Names
saikosaponin B358316-42-0(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolbeta-D-Galactopyranoside, (3beta,4alpha,11alpha,16beta)-16,23,28-trihydroxy-11-methoxyolean-12-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-CHEMBL3794000DTXSID601316913HY-N4219AKOS040759335AC-34084
Molecular Weight
780.470796.460812.490
Molecular Volume
546549554573578
Molecular Weight
0780.98781781 g/mol813813.02
Molecule Formula
C42H68O13
Molecular Formula
C42H68O13C42H68O14C43H72O14
Molecular Formula
C42H68O13C42H68O14C43H72O14
Molecular Formula
C30H48O4C42H68O13C43H72O14
Num Rotatable Bonds
278
Num Rotatable Bonds
78
Molecular Polar Surface Area
219228239
Fda Maximum Daily Dose (Fdamdd)
0.0750.7730.8410.9260.9330.979
Quantitative Estimate Of Drug Likeness（Qed）
0.1250.1520.168