Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Reference: 5Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2760
- Core Entity Id
- 6256
- Source Entity Count
- 1
- Preferred Name
- Asiaticoside
- Name En
- Pubchem Id
- 108062
- Smiles Canonical
- [C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])([H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]([H])(O[C@@]([H])(C([H] )([H])O[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@]3([H])OO[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]5([H])O[H])[C@@]([H])(O [H])[C@]5([H])O[H])=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@]8([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[H]
- Molecular Formula
- C48H78O19
- Molecular Weight
- 959.1330
- Inchikey
- WYQVAPGDARQUBT-FGWHUCSPSA-N
- Inchi
- InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O
- Cas Id
- 16830-15-2
- Ob Score
- 8.0830
- Mol Logp
- -1.0328
- Num H Donors
- 12
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0970
- Polar Surface Area
- 324.0000
- Molecular Volume
- 652.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asiaticoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(Hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-2-Yl]Oxymethyl]-3,4,5-Trihydroxyoxan-2-Yl] (1S,2R,4As,6Ar,6As,6Br,8Ar,9R,10R,11R,12Ar,14Br)-10,11-Dihydroxy-9-(Hydroxymet
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Asiaticoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asiaticoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asiaticoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asiaticoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(Hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-2-Yl]Oxymethyl]-3,4,5-Trihydroxyoxan-2-Yl] (1S,2R,4As,6Ar,6As,6Br,8Ar,9R,10R,11R,12Ar,14Br)-10,11-Dihydroxy-9-(Hydroxymet
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymet
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-6-[[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1s,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14br)-10,11-dihydroxy-9-(hydroxymet
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(2s,3r,4s,5s,6r)-6-[[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1s,2r,4as,6ar,6as,6br,8ar,9r,10r,11r,12ar,14br)-10,11-dihydroxy-9-(hydroxymet
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asiaticoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
积雪草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
雷公根;积雪草;三叶木通
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI XUE CAO;SAN YE MU TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asiatic Pennywort;Threeleaf Akebia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Centella asiatica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methylol-5-[(2S,3
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxyme
Role
alias
Source
TCMBank
Preferred
No
Name
16830-15-2
Role
alias
Source
HERB_v2
Preferred
No
Name
16830-15-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyl-2-oxanyl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyl-2-oxanyl]oxymethyl]oxane-3,4,5-triol; 6-methyloxane-2,3,4,5-tetrol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-[[9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10,11-bis(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[6-(hydroxymethyl)-5-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[[9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10,11-bis(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[6-(hydroxymethyl)-5-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol; 6-methyloxane-2,3,4,5-te
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-methyloxane-2,3,4,5-te
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyloxane-2,3,4,5-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
A827054
Role
alias
Source
SymMap_v2
Preferred
No
Name
A827054
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025311531
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025311531
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asiaticosid
Role
alias
Source
HERB_v2
Preferred
No
Name
Asiaticosid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asiaticoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Asiaticoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asiaticoside - 85%
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asiaticoside - 85%
Role
alias
Source
HERB_v2
Preferred
No
Name
Blastoestimulina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Blastoestimulina
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270594
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270594
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 8995
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 8995
Role
alias
Source
itcmdb_public
Preferred
No
Name
Centelase
Role
alias
Source
itcmdb_public
Preferred
No
Name
Centelase
Role
alias
Source
HERB_v2
Preferred
No
Name
Dermatologico
Role
alias
Source
HERB_v2
Preferred
No
Name
Dermatologico
Role
alias
Source
itcmdb_public
Preferred
No
Name
Emdecassol
Role
alias
Source
HERB_v2
Preferred
No
Name
Emdecassol
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3885K15
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3885K15
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD31657273
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD31657273
Role
alias
Source
HERB_v2
Preferred
No
Name
Madecassol
Role
alias
Source
HERB_v2
Preferred
No
Name
Madecassol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-200654
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-200654
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-PKO39VY215
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PKO39VY215
Role
alias
Source
itcmdb_public
Preferred
No
Name
XA177623
Role
alias
Source
HERB_v2
Preferred
No
Name
XA177623
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxy
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR
Role
alias
Source
TCMBank
Preferred
No
Name
s3616
Role
alias
Source
HERB_v2
Preferred
No
Name
s3616
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(Hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-2-Yl]Oxymethyl]-3,4,5-Trihydroxyoxan-2-Yl] (1S,2R,4As,6Ar,6As,6Br,8Ar,9R,10R,11R,12Ar,14Br)-10,11-Dihydroxy-9-(Hydroxymet积雪草雷公根;积雪草;三叶木通JI XUE CAO;SAN YE MU TONGAsiatic Pennywort;Threeleaf AkebiaCentella asiatica(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-methylol-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methylol-5-[(2S,3(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxyme16830-15-22-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyl-2-oxanyl]oxymethyl]oxane-3,4,5-triol2-[[10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methyl-2-oxanyl]oxymethyl]oxane-3,4,5-triol; 6-methyloxane-2,3,4,5-tetrol2-[[9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10,11-bis(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[6-(hydroxymethyl)-5-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol2-[[9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10,11-bis(oxidanyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methoxy]-6-[[6-(hydroxymethyl)-5-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol; 6-methyloxane-2,3,4,5-te6-methyloxane-2,3,4,5-te6-methyloxane-2,3,4,5-tetrolA827054AKOS025311531AsiaticosidAsiaticoside - 85%BlastoestimulinaCCG-270594CCRIS 8995CentelaseDermatologicoEmdecassolHMS3885K15MFCD31657273MadecassolQ-200654UNII-PKO39VY215XA177623[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxymethyl]-3,4,5-trihydroxy-oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxy[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aRs36162.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
16830-15-2
Herb
HBIN006680HBIN017061
Npass
NPC94442
Tcmid
1854
Tcmsp
MOL007321MOL007328
Sym Map
SMIT00690SMIT08782
Tcm Id
165306582
Pub Chem
108062119541711221731431296290121316763681318013071336401951377956701461575501621281116407391247212055291219053515256713990
Tcmbank
TCMBANKIN000441TCMBANKIN042669TCMBANKIN055168
Drug Bank
DB14081
Etcm Ingredient
Asiaticoside
Itcmdb Generated
ITX-INGREDIENT-473FF0238DA0ITX-INGREDIENT-AD86C4C7A8F6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
Mol Wt
959.1330000000008
Cas Id
16830-15-2
Smiles
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])([H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]([H])(O[C@@]([H])(C([H]
)([H])O[C@@]([H])(O[C@@]([H])(C([H])([H])O[H])[C@]3([H])OO[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]5([H])O[H])[C@@]([H])(O
[H])[C@]5([H])O[H])=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@]8([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[H][C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[H])[C
@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O5)[C@@]([H])
(C([H])([H])O[H])C4([H])[H])O3)=O)C([H])([H])C6([H])[H])[C@@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]8([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[H]
37 Flag
37
C Count
48
Mol Log P
-1.032799999999992
N Count
0
O Count
20
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
WYQVAPGDARQUBT-FGWHUCSPSA-NWYQVAPGDARQUBT-HJCNVAKJSA-N
Ob Score
8.0838.0834738.0834731489.3668599.3668593719.367
Suppress
0
Tcm Name
积雪草雷公根;积雪草;三叶木通
Tcm Name2
JI XUE CAO;SAN YE MU TONG
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/积雪草/structure/asiaticoside.mol2/TCM_database/2003_3d_all/667.mol2
Reference
6, 4089, 4135, 4545, 5430, 5508
Num Hdonors
12
Tcm Name En
Asiatic Pennywort;Threeleaf AkebiaCentella asiatica
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Num H Donors
12
Drug Likeness
0.097
Num Hacceptors
19
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O)O)O)O)O)O)O)O
Molecule Weight
959.26975.26
Num H Acceptors
20
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
Herb Alias Names
Asiaticoside16830-15-2MFCD31657273Asiaticoside - 85%HMS3885K15s3616AKOS025311531CCG-270594XA177623Q-200654
Molecular Weight
958.510
Molecular Volume
652
Molecular Weight
959.12975
Molecule Formula
C48H78O19
Molecular Formula
C48H78O19
Molecular Formula
C48H78O19C48H78O20C49H80O18
Molecular Formula
C48H78O19
Num Rotatable Bonds
9
Num Rotatable Bonds
11
Molecular Polar Surface Area
324
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.097