Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12022
- Core Entity Id
- 16529
- Source Entity Count
- 1
- Preferred Name
- Baohuoside v
- Name En
- Pubchem Id
- 25087702
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C)O)O)O)O)O
- Molecular Formula
- C38H48O19
- Molecular Weight
- 808.7830
- Inchikey
- ABEPLDYBWOKMCT-KUBBBFTRSA-N
- Inchi
- InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-37-31(50)28(47)25(44)21(12-39)54-37)11-19(41)22-26(45)34(32(55-33(18)22)16-6-8-17(40)9-7-16)56-38-35(29(48)24(43)15(4)52-38)57-36-30(49)27(46)23(42)14(3)51-36/h5-9,11,14-15,21,23-25,27-31,35-44,46-50H,10,12H2,1-4H3/t14-,15-,21+,23-,24-,25+,27+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3833
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1050
- Polar Surface Area
- 304.0000
- Molecular Volume
- 529.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baohuoside V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baohuoside v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baohuoside v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baohuoside v
Role
preferred
Source
TCMBank
Preferred
Yes
Name
118544-18-6
Role
alias
Source
HERB_v2
Preferred
No
Name
118544-18-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515074
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515074
Role
alias
Source
HERB_v2
Preferred
No
Name
BaohuosideV
Role
alias
Source
itcmdb_public
Preferred
No
Name
BaohuosideV
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0019609
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0019609
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-71287
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-71287
Role
alias
Source
HERB_v2
Preferred
No
Name
Diphylloside B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diphylloside B
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7113
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7113
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2280
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2280
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diphylloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
粗毛淫羊藿;万山淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU MAO YIN YANG HUO;WAN SHAN YIN YANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Acuminatum Epimedium;Wanshan Epimedium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168666
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111720
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4',5,7-tetrahydroxy-8-prenylflavone; 3-o-[alpha-l-rhamnopyranosyl-(1→2)-alpha-l-rhamnopyranoside],7-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
118544-18-63-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneAKOS037515074BaohuosideVCS-0019609DA-71287Diphylloside BFS-7113HY-N2280粗毛淫羊藿;万山淫羊藿CU MAO YIN YANG HUO;WAN SHAN YIN YANG HUOAcuminatum Epimedium;Wanshan Epimedium3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneCHEBI:168666LMPK121117203,4',5,7-tetrahydroxy-8-prenylflavone; 3-o-[alpha-l-rhamnopyranosyl-(1→2)-alpha-l-rhamnopyranoside],7-o-beta-d-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Cas
118544-18-6
Herb
HBIN017581HBIN024218HBIN007260
Npass
NPC145957
Tcmid
21426492
Tcm Id
8327
Pub Chem
2508770244258792
Tcmbank
TCMBANKIN037165TCMBANKIN024253TCMBANKIN052819TCMBANKIN021247
Etcm Ingredient
Baohuoside V
Itcmdb Generated
ITX-INGREDIENT-4344999657EEITX-INGREDIENT-1D49429AA470
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
In Ch I
InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-37-31(50)28(47)25(44)21(12-39)54-37)11-19(41)22-26(45)34(32(55-33(18)22)16-6-8-17(40)9-7-16)56-38-35(29(48)24(43)15(4)52-38)57-36-30(49)27(46)23(42)14(3)51-36/h5-9,11,14-15,21,23-25,27-31,35-44,46-50H,10,12H2,1-4H3/t14-,15-,21+,23-,24-,25+,27+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1
Mol Wt
808.7830000000008
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C)O)O)O)O)O
37 Flag
37
C Count
39
Mol Log P
-1.383299999999998
N Count
0
O Count
19
P Count
0
S Count
0
In Ch Ikey
ABEPLDYBWOKMCT-KUBBBFTRSA-N
Tcm Name
粗毛淫羊藿;万山淫羊藿
Tcm Name2
CU MAO YIN YANG HUO;WAN SHAN YIN YANG HUO
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium koreanum/structure/Baohuoside V.mol2
Reference
465, 624
Num Hdonors
11
Tcm Name En
Acuminatum Epimedium;Wanshan Epimedium
Num H Donors
11
Drug Likeness
0.105
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C)O)O)O)O)O
Num H Acceptors
19
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C)O)O)O)O)O
Herb Alias Names
118544-18-63-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneBaohuosideVDiphylloside BHY-N2280AKOS037515074FS-7113DA-71287CS-0019609
Molecular Weight
808.280
Molecular Volume
529
Molecular Weight
808.8 g/mol
Molecular Formula
C38H48O19
Molecular Formula
C38H48O19
Molecular Formula
C38H48O19
Num Rotatable Bonds
10
Num Rotatable Bonds
10
Molecular Polar Surface Area
304
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.105