ITCMDBv1
IngredientID 2512

Astilbin

C15H12O7

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Herb: 12Ingredient: 1Reference: 3Target: 21Links: 37
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2512
Core Entity Id
5980
Source Entity Count
1
Preferred Name
Astilbin
Name En
Pubchem Id
10114809
Smiles Canonical
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Molecular Formula
C15H12O7
Molecular Weight
304.2540
Inchikey
ZROGCCBNZBKLEL-XEXNSLJOSA-N
Inchi
InChI=1S/C15H12O7/c16-7-1-6(2-8(17)3-7)15-14(21)13(20)12-10(19)4-9(18)5-11(12)22-15/h1-5,14-19,21H/t14-,15+/m0/s1
Isomeric Smiles
C1=C(C=C(C=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O
Cas Id
54081-48-0
Ob Score
27.0480
Mol Logp
0.0381
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
1
Drug Likeness
0.3130
Polar Surface Area
186.3600
Molecular Volume
329.9600
Alogp
0.6210

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Astilbin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Neoastilbin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R)-2-(3,5-Dihydroxyphenyl)-3,5,7-Trihydroxychroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,3R)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3r)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3r)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3',4',5,7-pentahydroxyflavanone; (2r,3r)-form,3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3',4',5,7-pentahydroxyflavanone; (2r,3r)-form,3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3',4',5,7-pentahydroxyflavanone; (2r,3r)-form,3-o-alpha-l-rhamnopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Astilbin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Astilbin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Astilbin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astilbin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoastilbin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoastilbin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoastilbin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoastilbin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoastilbin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoastilbin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoastilbin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neoastilbin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoastilbin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
astilbin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
土茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
无刺柯桠树;土茯苓;悷木;倒捻子;藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU FU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU CI KE YA SHU;TU FU LING;LI MU;DAO NIAN ZI;TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelin-tree;Glabrous Greenbrier;Tibet Lyonia ;Mangosteen;Gamboge Tree Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
GIabrous Greenbrier
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-3,3',5',5,7-Pentahydroflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-Astilbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-Astilbin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R-cis)-isomer of astilbin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R-cis)-isomer of astilbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R-trans)-3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4- dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-Taxifolin 3-rhamnoside
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S)-Taxifolin 3-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-Taxifolin 3-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-dihydroquercetin 3-O-alpha-L-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-dihydroquercetin 3-O-alpha-L-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2r,3r)-3,5,7,3',5'-pentahydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(2r,3r)-3,5,7,3',5'-pentahydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2r-trans)-3-((6-deoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYL-OXA N-2-YL)OXY-CHROMAN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYL-OXA N-2-YL)OXY-CHROMAN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
29838-67-3
Role
alias
Source
TCMBank
Preferred
No
Name
29838-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
29838-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-,(2R,3R)-
Role
alias
Source
TCMBank
Preferred
No
Name
54081-47-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
54081-47-9
Role
alias
Source
HERB_v2
Preferred
No
Name
54081-48-0
Role
alias
Source
HERB_v2
Preferred
No
Name
54081-48-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
54141-72-9
Role
alias
Source
TCMBank
Preferred
No
Name
54141-72-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
54141-72-9
Role
alias
Source
HERB_v2
Preferred
No
Name
A-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4h-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC-8008
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3OHH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6NL7
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000616
Role
alias
Source
TCMBank
Preferred
No
Name
AK175743
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025402308
Role
alias
Source
TCMBank
Preferred
No
Name
AN-8429
Role
alias
Source
TCMBank
Preferred
No
Name
Astilbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astilbin
Role
alias
Source
TCMBank
Preferred
No
Name
Astilbin
Role
alias
Source
HERB_v2
Preferred
No
Name
BCP16044
Role
alias
Source
HERB_v2
Preferred
No
Name
BCP16044
Role
alias
Source
itcmdb_public
Preferred
No
Name
BG01156477
Role
alias
Source
TCMBank
Preferred
No
Name
BG01741591
Role
alias
Source
TCMBank
Preferred
No
Name
C09803
Role
alias
Source
TCMBank
Preferred
No
Name
C17449
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27669
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:27669
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27669
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:38200
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:38200
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:38200
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3634574
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3634574
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486017
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID501019948
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501019948
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroquercetin 3-O-.alpha.-L-rhamnopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroquercetin 3-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroquercetin 3-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroquercitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroquercitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroquercitrin
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3355O07
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3355O07
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoastilbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoastilbin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoastilbin
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6234117773
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000363
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-537
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00168909-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00168909-02!(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
NEOSMITILBIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEOSMITILBIN
Role
alias
Source
HERB_v2
Preferred
No
Name
NP-000928
Role
alias
Source
TCMBank
Preferred
No
Name
Neoisoastilbin
Role
alias
Source
TCMBank
Preferred
No
Name
Neoisoastilbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoisoastilbin
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100379
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL23699012
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23699012
Role
alias
Source
HERB_v2
Preferred
No
Name
Taxifolin 3-O-rhamnoside
Role
alias
Source
TCMBank
Preferred
No
Name
Taxifolin 3-O-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Taxifolin 3-O-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
W1551
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC31156118
Role
alias
Source
TCMBank
Preferred
No
Name
ZROGCCBNZBKLEL-MPRHSVQHSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
dihydroquercetin-3-O-alpha-LRhap
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydroquercetin-3-O-alpha-LRhap
Role
alias
Source
TCMBank
Preferred
No
Name
dihydroquercetin-3-O-alpha-LRhap
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Neoastilbin(2R,3R)-2-(3,5-Dihydroxyphenyl)-3,5,7-Trihydroxychroman-4-One3,3',4',5,7-pentahydroxyflavanone; (2r,3r)-form,3-o-alpha-l-rhamnopyranosideIsoastilbin土茯苓无刺柯桠树;土茯苓;悷木;倒捻子;藤黄TU FU LINGWU CI KE YA SHU;TU FU LING;LI MU;DAO NIAN ZI;TENG HUANGAngelin-tree;Glabrous Greenbrier;Tibet Lyonia ;Mangosteen;Gamboge Tree ResinGIabrous Greenbrier(+)-3,3',5',5,7-Pentahydroflavanone(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychroman-4-one(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromanone(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside(2R,3R)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromanone(2R,3R)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-one(2R,3R)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one(2R,3S)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one(2R,3S)-Astilbin(2R-cis)-isomer of astilbin(2R-trans)-3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4- dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-chroman-4-one(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chroman-4-one(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromanone(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside(2S,3S)-Taxifolin 3-rhamnoside(2S,3S)-dihydroquercetin 3-O-alpha-L-rhamnoside(2r,3r)-3,5,7,3',5'-pentahydroxyflavanone(2r-trans)-3-((6-deoxy-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-3-(3,4,5-TRIHYDROXY-6-METHYL-OXA N-2-YL)OXY-CHROMAN-4-ONE2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one29838-67-34H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R,3R)-4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (2R-trans)-4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-,(2R,3R)-54081-47-954081-48-054141-72-9A-l-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4h-1-benzopyran-4-oneAC-8008AC1L3OHHAC1Q6NL7ACon1_000616AK175743AKOS025402308AN-8429BCP16044BG01156477BG01741591C09803C17449CHEBI:27669CHEBI:38200CHEMBL3634574CHEMBL486017DTXSID501019948Dihydroquercetin 3-O-.alpha.-L-rhamnopyranosideDihydroquercetin 3-rhamnosideDihydroquercitrinHMS3355O07MCULE-6234117773MEGxp0_000363MolPort-001-740-537NCGC00168909-01NCGC00168909-02!(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-oneNEOSMITILBINNP-000928NeoisoastilbinQ-100379SCHEMBL23699012Taxifolin 3-O-rhamnosideW1551ZINC31156118ZROGCCBNZBKLEL-MPRHSVQHSA-Ndihydroquercetin-3-O-alpha-LRhap

Cross References

Trusted external identifiers retained for this final record.

Cas
29838-67-354081-48-0
Hit
C0649
Herb
HBIN006397HBIN007095HBIN017200HBIN030458HBIN036555
Npass
NPC101098NPC21835NPC270578NPC52382
Tcmid
19282536031328
Tcmsp
MOL004575MOL013118MOL013128MOL013129
Sym Map
SMIT00209SMIT00855SMIT13813SMIT13821SMIT18840
Tcm Id
1013614226163701637165498375
Pub Chem
1011480911925831684444243753204689981176
Tcmbank
TCMBANKIN019564TCMBANKIN029012TCMBANKIN029961TCMBANKIN049334TCMBANKIN049443TCMBANKIN050673
Etcm Ingredient
(2R,3R)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-oneNeoastilbinastilbin
Itcmdb Generated
ITX-INGREDIENT-159382540560ITX-INGREDIENT-211327BC8567ITX-INGREDIENT-904ADFC31FDBITX-INGREDIENT-E215915DDCB3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.715013.86672
Jx
1.668221.67793
Jy
1.779371.79012
Bic
0.688940.71708
Cic
1.133271.28498
Phi
6.13164
Sic
0.7430.77334
Log D
0.4080.4960.593
Sc 0
32
Sc 1
35
Sc 2
53
Type
Other ingredients
Alog P
0.621
Chi 0
23.3171
Chi 1
15.061515.0783
Chi 2
14.627614.7775
In Ch I
InChI=1S/C15H12O7/c16-7-1-6(2-8(17)3-7)15-14(21)13(20)12-10(19)4-9(18)5-11(12)22-15/h1-5,14-19,21H/t14-,15+/m0/s1InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1
Mol Wt
304.254450.3960000000001
Pmi X
606.642625.749631.313
Cas Id
54081-48-0
Energy
50.7862.1967.16
Sc 3 C
15
Sc 3 P
7273
Smiles
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@]2([H])C(=O)c(c(O[H])c([H])c(O[H])c3[H])c3O[C@@]2([H])c4c([H])c(O[H])c(O[H])c([H])c4[H])[C@]1([H])O[H]c1(O[H])c([H])c(O[C@]([H])(c2c([H])c(O[H])c([H])c(O[H])c2[H])[C@@](O[C@@]([H])(O[C@@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])([H])C4=O)c4c(O[H])c1[H]
Zagreb
176
37 Flag
37
Chi 3 C
2.884562.9905
Chi 3 P
12.457712.8815
Chi V 0
16.6917
Chi V 1
9.71399.71988
Chi V 2
7.726937.76153
C Count
21
Kappa 1
25.1037
Kappa 2
9.93236
Kappa 3
4.897725.03472
Mol Log P
0.038099999999999471.1863
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.33
Chi 3 Ch
0
Dipole X
0.462051.053263.56415
Dipole Y
1.962544.299735.745
Dipole Z
-1.047860.976313.93526
Iac Mean
1.52525
In Ch Ikey
SRHDEHLQIMAWNV-LSDHHAIUSA-NZROGCCBNZBKLEL-MFSALPCASA-NZROGCCBNZBKLEL-MPRHSVQHSA-NZROGCCBNZBKLEL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.04827.0483015827.04830236.46195936.4619591436.46240.54340.54338440.5433844963.172781663.17278263.173
Suppress
0
Tcm Name
土茯苓无刺柯桠树;土茯苓;悷木;倒捻子;藤黄
Chi V 3 C
1.130681.15065
Chi V 3 P
5.442355.51696
Es Sum D O
13.28413.289
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
4
Hbd Count
7
Iac Total
82.364
Jurs Rasa
0.43320.447550.48357
Jurs Rncg
0.095520.0967
Jurs Rncs
3.950773.957934.09406
Jurs Rpcg
0.121240.12538
Jurs Rpcs
0.393680.55640.73211
Jurs Rpsa
0.516420.552440.56679
Jurs Sasa
598.358602.795616.639
Jurs Tasa
267.128269.785289.348
Jurs Tpsa
309.01333.01349.511
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
110.412115.204116.74
Shadow Xz
48.787649.505952.8991
Shadow Yz
47.00748.478251.2288
Shadow Nu
2.242952.593292.99844
Tcm Name2
TU FU LINGWU CI KE YA SHU;TU FU LING;LI MU;DAO NIAN ZI;TENG HUANG
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/土伏苓/structure/astilbin.mol2/TCM_database/2003_3d_all/4340.mol2/TCM_database/2003_3d_all/708.mol2
Reference
3665686, 416, 568, 1798, 1799, 1800, 1801, 1802, 1803, 3066, 5208, 5508
Chi V 3 Ch
0
Dipole Mag
4.549185.660485.84566
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
69.71469.967
Es Sum Ss O
16.87716.905
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.888
Kappa 2 Am
8.57272
Kappa 3 Am
4.10194.22043
Num Hdonors
57
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.5175.716
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.983-2.1
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.787-0.805
Es Sum S Ch3
1.4341.439
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-373.255-397.498-427.765
Jurs Dpsa 3
130.66137.06140.614
Jurs Fnsa 1
0.811890.829710.84685
Jurs Fnsa 2
-3.29426-3.36653-3.39431
Jurs Fnsa 3
-0.19621-0.20827-0.2113
Jurs Fpsa 1
0.153140.170280.1881
Jurs Fpsa 2
0.24370.280220.30954
Jurs Fpsa 3
0.016730.019110.02216
Jurs Pnsa 1
485.807500.146522.202
Jurs Pnsa 2
-1971.14-2029.32-2093.06
Jurs Pnsa 3
-117.4-125.54-130.293
Jurs Ppsa 1
102.649112.55194.4367
Jurs Ppsa 3
10.321111.519513.2599
Jurs Wnsa 1
290.686301.486322.01
Jurs Wnsa 2
-1179.45-1223.27-1290.66
Jurs Wnsa 3
-70.2471-75.6752-80.3438
Jurs Wpsa 1
58.233461.876167.3459
Jurs Wpsa 3
6.364376.943897.93416
Num Pi Bonds
0
Tcm Name En
Angelin-tree;Glabrous Greenbrier;Tibet Lyonia ;Mangosteen;Gamboge Tree ResinGIabrous Greenbrier
Admet Psa 2 D
189.799
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.009-10.133
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.620.621
Admet Ext Ppb
-15.6671-18.0974
Drug Likeness
0.3130.535
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
117
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
3.77973.858653.86231
Shadow Xyfrac
0.544790.592360.62821
Shadow Xzfrac
0.597270.637320.66864
Shadow Yzfrac
0.626810.653760.67835
Strain Energy
43.6543.7744.4
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
450.116
Molecular Sasa
601.907
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.094514.19314.7912
Shadow Ylength
12.469913.702614.4871
Shadow Zlength
4.932965.472966.28387
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C=C1O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)OCC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Molecular Savol
531.74
Molecule Weight
304.27450.43
Num Atom Classes
2932
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.67503-5.27778
Admet Solubility
-3.909-3.91
Canonical Smiles
C1=C(C=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Herb Alias Names
CHEMBL3634574(2r,3r)-3,5,7,3',5'-pentahydroxyflavanone
Minimized Energy
18.4223.516.38
Molecular Weight
304.060450.120
Molecular Volume
329.96334.08
Molecular Weight
450.39450.393
Molecule Formula
C21H22O11
Num Macro Chains
0
Molecular Formula
C15H12O7C21H22O11
Molecular Formula
C21H22O11
Molecular Formula
C15H12O7C21H22O11
Num Rotatable Bonds
13
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.77-1.789
Admet Ext Hepatotoxic
-1.34991-2.67828
Admet Unknown Alog P98
0
Molecular Surface Area
407.18407.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36186.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.515
Admet Ext Ppb Applicability#Md
13.365713.4967
Fda Maximum Daily Dose (Fdamdd)
0.0150.0200.923
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.313320.8878
Admet Ext Ppb Applicability#Mdpvalue
0.0008910.001488
Molecular Fractional Polar Surface Area
0.457
Admet Ext Hepatotoxic Applicability#Md
11.330411.6332
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0006840.002056
Quantitative Estimate Of Drug Likeness（Qed）
0.3130.536