Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20969
- Core Entity Id
- 26492
- Source Entity Count
- 1
- Preferred Name
- Gypsoside
- Name En
- Pubchem Id
- 102600811
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(CO3)O)OC4C(C(C(CO4)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)C)O)OC1C(C(C(CO1)O)O)O)O
- Molecular Formula
- C80H126O44
- Molecular Weight
- 1791.8440
- Inchikey
- VJDBQMHOQSSGGS-OHFYMGMCSA-N
- Inchi
- InChI=1S/C80H126O44/c1-27-40(88)59(119-66-48(96)42(90)32(85)23-108-66)54(102)71(111-27)116-56-28(2)112-73(61(52(56)100)121-68-53(101)57(34(87)25-110-68)117-65-47(95)41(89)31(84)22-107-65)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-72-55(103)60(120-67-49(97)43(91)33(86)24-109-67)62(63(123-72)64(104)105)122-70-51(99)46(94)58(36(21-82)114-70)118-69-50(98)45(93)44(92)35(20-81)113-69/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58-,59+,60-,61-,62+,63+,65?,66?,67?,68?,69?,70?,71?,72?,73?,76+,77+,78-,79-,80+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@H]2[C@@H](OC([C@@H]([C@@H]2O)OC3[C@@H]([C@H]([C@@H](CO3)O)OC4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(CC[C@@H]([C@@]9(C)C=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)OC1[C@@H]([C@H]([C@H](CO1)O)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)C)C)O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -9.0314
- Num H Donors
- 23
- Num H Acceptors
- 43
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.0210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gypsoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gypsoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gypsoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gypsoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
gypsoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta,4alpha)-23,28-Dioxo-28-((O-D-xylopyranosyl-(1-3)-O-6-deoxy-D-galactopyranosyl-(1-4)-O-(O-D-xylopyranosyl-(1-3)-D-xylopyranosyl-(1-2))-6-deoxy-L-mannopyranosyl)oxy)olean-12-en-3-yl O-L-arabinopyranosyl-(1-3)-O-(O-D-galactopyranosyl-(1-4)-D-glucopyranosyl-(1-4))-D-glucopyransidosiduronic acid
Role
alias
Source
TCMBank
Preferred
No
Name
15588-68-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
15588-68-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34314
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34314
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4ZPV
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2QFY
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040758801
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040758801
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0008803
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0008803
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucopyransidosiduronic acid, (3beta,4alpha)-23,28-dioxo-28-((O-D-xylopyranosyl-(1-3)-O-6-deoxy-D-galactopyranosyl-(1-4)-O-(O-D-xylopyranosyl-(1-3)-D-xylopyranosyl-(1-2))-6-deoxy-L-mannopyranosyl)oxy)olean-12-en-3-yl O-L-arabinopyranosyl-(1-3)-O-(O-D-galactopyranosyl-(1-4)-D-glucopyranosyl-(1-4))-
Role
alias
Source
TCMBank
Preferred
No
Name
DA-53801
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53801
Role
alias
Source
HERB_v2
Preferred
No
Name
Gipsoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Gipsoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gynostemma P.E.
Role
alias
Source
HERB_v2
Preferred
No
Name
Gynostemma P.E.
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gypsoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Gypsoside
Role
alias
Source
TCMBank
Preferred
No
Name
Gypsoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0302
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0302
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-98289
Role
alias
Source
TCMBank
Preferred
No
Name
Olean-12-en-28-oic acid, 3-beta-((O-L-arabinopyranosyl-(1-3)-O-(O-D-galactopyranosyl-(1-4)-D-glucopyranosyl-(1-4))-D-glucopyranuronosyl)oxy)-23-oxo-, O-D-xylopyranosyl-(1-3)-O-6-deoxy-D-galactopyranosyl-(1-4)-O-(O-D-xylopyranosyl-(1-3)-D-xylopyranosyl-(1-2))-6-deoxy-L-mannopyranosyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Oleanane, D-?glucopyranosiduronic acid deriv.
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleanane, D-?glucopyranosiduronic acid deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
pentopyranosyl-(1-
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-23-oxo-12-oleanen-28-oic acid; 3beta-form,3-o-[beta-d-galactopyranosyl-(1→4)-d-glucopyranosyl-(1→4)-[d-arabinopyranosyl-(1→3)]-d-glucuronopyranoside],28-o-[d-xylopyranosyl-(1→3)-d-fucopyranosyl-(1→4)-d-xylopyranosyl-(1→3)-d-xylopyranosyl-(1→2)-l-rh
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3beta,4alpha)-23,28-Dioxo-28-((O-D-xylopyranosyl-(1-3)-O-6-deoxy-D-galactopyranosyl-(1-4)-O-(O-D-xylopyranosyl-(1-3)-D-xylopyranosyl-(1-2))-6-deoxy-L-mannopyranosyl)oxy)olean-12-en-3-yl O-L-arabinopyranosyl-(1-3)-O-(O-D-galactopyranosyl-(1-4)-D-glucopyranosyl-(1-4))-D-glucopyransidosiduronic acid15588-68-8AC-34314AC1L4ZPVAC1Q2QFYAKOS040758801CS-0008803D-Glucopyransidosiduronic acid, (3beta,4alpha)-23,28-dioxo-28-((O-D-xylopyranosyl-(1-3)-O-6-deoxy-D-galactopyranosyl-(1-4)-O-(O-D-xylopyranosyl-(1-3)-D-xylopyranosyl-(1-2))-6-deoxy-L-mannopyranosyl)oxy)olean-12-en-3-yl O-L-arabinopyranosyl-(1-3)-O-(O-D-galactopyranosyl-(1-4)-D-glucopyranosyl-(1-4))-DA-53801GipsosideGynostemma P.E.HY-N0302LS-98289Olean-12-en-28-oic acid, 3-beta-((O-L-arabinopyranosyl-(1-3)-O-(O-D-galactopyranosyl-(1-4)-D-glucopyranosyl-(1-4))-D-glucopyranuronosyl)oxy)-23-oxo-, O-D-xylopyranosyl-(1-3)-O-6-deoxy-D-galactopyranosyl-(1-4)-O-(O-D-xylopyranosyl-(1-3)-D-xylopyranosyl-(1-2))-6-deoxy-L-mannopyranosyl esterOleanane, D-?glucopyranosiduronic acid deriv.pentopyranosyl-(1-3-hydroxy-23-oxo-12-oleanen-28-oic acid; 3beta-form,3-o-[beta-d-galactopyranosyl-(1→4)-d-glucopyranosyl-(1→4)-[d-arabinopyranosyl-(1→3)]-d-glucuronopyranoside],28-o-[d-xylopyranosyl-(1→3)-d-fucopyranosyl-(1→4)-d-xylopyranosyl-(1→3)-d-xylopyranosyl-(1→2)-l-rh
Cross References
Trusted external identifiers retained for this final record.
Cas
15588-68-8
Herb
HBIN028729HBIN008633
Npass
NPC196579
Tcmid
9183
Sym Map
SMIT15698
Tcm Id
8097
Pub Chem
102600811167308
Tcmbank
TCMBANKIN000360
Etcm Ingredient
Gypsoside
Itcmdb Generated
ITX-INGREDIENT-A18EDAB711C0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C80H126O44/c1-27-40(88)59(119-66-48(96)42(90)32(85)23-108-66)54(102)71(111-27)116-56-28(2)112-73(61(52(56)100)121-68-53(101)57(34(87)25-110-68)117-65-47(95)41(89)31(84)22-107-65)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-72-55(103)60(120-67-49(97)43(91)33(86)24-109-67)62(63(123-72)64(104)105)122-70-51(99)46(94)58(36(21-82)114-70)118-69-50(98)45(93)44(92)35(20-81)113-69/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58-,59+,60-,61-,62+,63+,65?,66?,67?,68?,69?,70?,71?,72?,73?,76+,77+,78-,79-,80+/m1/s1
Mol Wt
1791.844000000001
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(CO3)O)OC4C(C(C(CO4)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)C)O)OC1C(C(C(CO1)O)O)O)O
Mol Log P
-9.031400000000069
Version
v1,v2
In Ch Ikey
VJDBQMHOQSSGGS-OHFYMGMCSA-N
Suppress
0
Num Hdonors
23
Drug Likeness
0.021
Num Hacceptors
43
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@H]2[C@@H](OC([C@@H]([C@@H]2O)OC3[C@@H]([C@H]([C@@H](CO3)O)OC4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(CC[C@@H]([C@@]9(C)C=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)OC1[C@@H]([C@H]([C@H](CO1)O)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)C)C)O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(CO3)O)OC4C(C(C(CO4)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)C)O)OC1C(C(C(CO1)O)O)O)O
Herb Alias Names
Gipsoside15588-68-8Gynostemma P.E.GypsosideOleanane, D-?glucopyranosiduronic acid deriv.HY-N0302AKOS040758801AC-34314DA-53801CS-0008803
Molecular Weight
1790.760
Molecular Weight
1791.8 g/mol
Molecule Formula
C80H126O44
Molecular Formula
C80H126O44
Molecular Formula
C80H126O44
Molecular Formula
C80H126O44
Num Rotatable Bonds
22
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.021