Relationship Network
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26803
- Core Entity Id
- 32984
- Source Entity Count
- 1
- Preferred Name
- Multiflorin a
- Name En
- Pubchem Id
- 44258969
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O
- Molecular Formula
- C29H32O16
- Molecular Weight
- 636.5590
- Inchikey
- KXOPSQZLBRPJGX-KEBUVGJQSA-N
- Inchi
- InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O
- Cas Id
- Ob Score
- 5.1460
- Mol Logp
- -0.8219
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1470
- Polar Surface Area
- 251.0000
- Molecular Volume
- 387.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Multiflorin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Multiflorin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Multiflorin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Multiflorin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Multiflorin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1350028-90-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1350028-90-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[4-O-(6-O-Acetyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyloxy]-4',5,7-trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[4-O-(6-O-Acetyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyloxy]-4',5,7-trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
61358-52-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
61358-52-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-55766
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-55766
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90976886
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90976886
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12326
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12326
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111899
Role
alias
Source
TCMBank
Preferred
No
Name
Multiflorin A (Prunuside A)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Multiflorin A (Prunuside A)
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8221364
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8221364
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8221367
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-oxan-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic acid [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid [(2R,3S,4S,5R,6S)-6-[[(2S,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-chromenyl]oxy]-4,5-dihydroxy-2-methyl-3-tetrahydropyranyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
multiflorin a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1350028-90-83-[4-O-(6-O-Acetyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyloxy]-4',5,7-trihydroxyflavone61358-52-9DA-55766DTXSID90976886HY-N12326LMPK12111899Multiflorin A (Prunuside A)SCHEMBL8221364SCHEMBL8221367[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-oxan-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methyl ethanoate[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetateacetic acid [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl esteracetic acid [(2R,3S,4S,5R,6S)-6-[[(2S,3R,4S,5R,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-chromenyl]oxy]-4,5-dihydroxy-2-methyl-3-tetrahydropyranyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035932
Npass
NPC82360
Tcmid
15060
Tcmsp
MOL005694
Sym Map
SMIT07418SMIT16782
Tcm Id
248832506
Pub Chem
442589695319939
Tcmbank
TCMBANKIN042751
Etcm Ingredient
Multiflorin A
Itcmdb Generated
ITX-INGREDIENT-569E28B71ED3
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1
Mol Wt
636.5590000000002
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O
37 Flag
37
C Count
29
Mol Log P
-0.8219000000000005
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KXOPSQZLBRPJGX-KEBUVGJQSA-N
Ob Score
5.1465.1460145.146014434
Suppress
1
Mol2 Path
/TCM_database/3.泻下药(13-13)/2.润下药(2-2)/郁李仁/Prunus japonica/Structure/multiflorin A.mol2
Num Hdonors
8
Num H Donors
8
Drug Likeness
0.147
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O
Molecule Weight
636.61
Num H Acceptors
16
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O
Herb Alias Names
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate1350028-90-861358-52-9Multiflorin A (Prunuside A)SCHEMBL8221364DTXSID90976886HY-N123263-[4-O-(6-O-Acetyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyloxy]-4',5,7-trihydroxyflavoneDA-55766
Molecular Weight
636.170
Molecular Volume
387
Molecular Weight
636.6 g/mol
Molecular Formula
C29H32O16
Molecular Formula
C29H32O16
Molecular Formula
C29H32O16
Num Rotatable Bonds
7
Link Ingredient Id
7418.0
Num Rotatable Bonds
8
Molecular Polar Surface Area
251
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.147