Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26652
- Core Entity Id
- 32814
- Source Entity Count
- 1
- Preferred Name
- Morin
- Name En
- Pubchem Id
- 5281670
- Smiles Canonical
- C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
- Molecular Formula
- C15H10O7
- Molecular Weight
- 302.2380
- Inchikey
- YXOLAZRVSSWPPT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
- Isomeric Smiles
- C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- 480-16-0
- Ob Score
- 46.2296
- Mol Logp
- 1.9880
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4640
- Polar Surface Area
- 127.4500
- Molecular Volume
- 207.1700
- Alogp
- 1.6300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Morin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Morin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Morin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
morin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11128-85-1
Role
alias
Source
TCMBank
Preferred
No
Name
2',3,4',5,7-Pentahydroxy-Flavone
Role
alias
Source
TCMBank
Preferred
No
Name
2',3,4',5,7-Pentahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',3,4',5,7-Pentahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
2',3,5,7-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
2',4',3,5,7-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
2',4',5, 7-Tetrahydroxyflavan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2',4',5,7-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
2',4',5,7-Tetrahydroxyflavonol
Role
alias
Source
TCMBank
Preferred
No
Name
2',5,7-Tetrahydroxyflavan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2'-Hydroxypelargidenolon 1522
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5 7 2 4-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7,2',4'-Pentahydroxyflavonol
Role
alias
Source
TCMBank
Preferred
No
Name
3,7,2',4'-Pentahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
480-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
480-16-0
Role
alias
Source
TCMBank
Preferred
No
Name
480-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4CH-024478
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-,monohydrate
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00492 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
69870_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
8NFQ3F76WR
Role
alias
Source
TCMBank
Preferred
No
Name
91A9D69E-FAB0-45CD-90E5-DEEFBADE86C1
Role
alias
Source
TCMBank
Preferred
No
Name
A-9317
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYUY
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000260
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-38057
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS001407
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-46640
Role
alias
Source
TCMBank
Preferred
No
Name
AK111274
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001582671
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23488
Role
alias
Source
TCMBank
Preferred
No
Name
AX8140380
Role
alias
Source
TCMBank
Preferred
No
Name
Al-Morin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Al-Morin
Role
alias
Source
HERB_v2
Preferred
No
Name
Al-Morin
Role
alias
Source
TCMBank
Preferred
No
Name
Aluminum Ionophore I
Role
alias
Source
TCMBank
Preferred
No
Name
Aluminum Ionophore I, Selectophore(TM), function tested
Role
alias
Source
TCMBank
Preferred
No
Name
Aurantica
Role
alias
Source
HERB_v2
Preferred
No
Name
Aurantica
Role
alias
Source
TCMBank
Preferred
No
Name
Aurantica
Role
alias
Source
itcmdb_public
Preferred
No
Name
BC684344
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM26658
Role
alias
Source
TCMBank
Preferred
No
Name
BG01594705
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0115
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K11590034-001-01-0
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0327474
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003541
Role
alias
Source
TCMBank
Preferred
No
Name
Bio-0589
Role
alias
Source
TCMBank
Preferred
No
Name
Bois d'arc
Role
alias
Source
TCMBank
Preferred
No
Name
Bois d'arc
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bois d'arc [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Bois d,Arc
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. 75660
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Yellow 11
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Yellow 11 (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Yellow 8
Role
alias
Source
TCMBank
Preferred
No
Name
C10105
Role
alias
Source
TCMBank
Preferred
No
Name
C15H10O7
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39036
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 8680
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:75092
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL28626
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5B4214
Role
alias
Source
TCMBank
Preferred
No
Name
Calico Yellow
Role
alias
Source
HERB_v2
Preferred
No
Name
Calico Yellow
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calico Yellow
Role
alias
Source
TCMBank
Preferred
No
Name
D0NJ4H
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1022398
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000958
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-542-9
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100776
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0628989
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 2',3,4',5,7-pentahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone,3,4',5,7-pentahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL411
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1921P12
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3262K14
Role
alias
Source
TCMBank
Preferred
No
Name
HMS502P20
Role
alias
Source
TCMBank
Preferred
No
Name
I14-114104
Role
alias
Source
TCMBank
Preferred
No
Name
I14-19447
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000958
Role
alias
Source
TCMBank
Preferred
No
Name
KB-220543
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000958
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001714
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004282
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006850
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002824
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002268
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001714
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112517
Role
alias
Source
TCMBank
Preferred
No
Name
LP00776
Role
alias
Source
TCMBank
Preferred
No
Name
LS-69029
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-M-4008
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000776
Role
alias
Source
TCMBank
Preferred
No
Name
M 4008
Role
alias
Source
TCMBank
Preferred
No
Name
M-8200
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2387347344
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001864
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006826
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069618
Role
alias
Source
TCMBank
Preferred
No
Name
MLS006012034
Role
alias
Source
TCMBank
Preferred
No
Name
MORIN, REAG
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-742-584
Role
alias
Source
TCMBank
Preferred
No
Name
Morin hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Morin, p.a., 97.0%
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-08
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-09
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-10
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-11
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-12
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-13
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015672-14
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022214-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022214-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022214-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022214-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00022214-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178000-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178000-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00261461-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001647
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000958
Role
alias
Source
TCMBank
Preferred
No
Name
NSC19801
Role
alias
Source
TCMBank
Preferred
No
Name
Osage Orange
Role
alias
Source
TCMBank
Preferred
No
Name
Osage Orange Crystals
Role
alias
Source
TCMBank
Preferred
No
Name
Osage Orange Extract
Role
alias
Source
TCMBank
Preferred
No
Name
P0041
Role
alias
Source
TCMBank
Preferred
No
Name
SBB008853
Role
alias
Source
TCMBank
Preferred
No
Name
SC-44859
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL19984
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0003296.P003
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000199
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058259
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000929
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1502259
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000000157
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000000157-2
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000000157-6
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000000157-7
Role
alias
Source
TCMBank
Preferred
No
Name
ST24039108
Role
alias
Source
TCMBank
Preferred
No
Name
ST50308676
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000715
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001941
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001924
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000737
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001234
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_500776
Role
alias
Source
TCMBank
Preferred
No
Name
Toxylon Pomiferum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toxylon Pomiferum
Role
alias
Source
HERB_v2
Preferred
No
Name
Toxylon Pomiferum
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-8NFQ3F76WR
Role
alias
Source
TCMBank
Preferred
No
Name
X1189
Role
alias
Source
TCMBank
Preferred
No
Name
YXOLAZRVSSWPPT-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03881558
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3881558
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT022489
Role
alias
Source
TCMBank
Preferred
No
Name
Zlut prirodni 11
Role
alias
Source
TCMBank
Preferred
No
Name
Zlut prirodni 11 [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
cid_5281670
Role
alias
Source
TCMBank
Preferred
No
Name
morin
Role
alias
Source
TCMBank
Preferred
No
Name
regid855692
Role
alias
Source
TCMBank
Preferred
No
Name
桑枝; 染色桑; 桑叶; 桑白皮; 全缘叶波罗蜜; 锯齿桑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG ZHI; RAN SE SANG; SANG YE; SANG BAI PI; QUAN YUAN YE BO LUO MI; JU CHI SANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Branch; Tinctorial Mulberry*; White Mulberry Leaf; White Mulberry Root-bast; Integrifolious Artocarpus*; Serrate Mulberry*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11128-85-12',3,4',5,7-Pentahydroxy-Flavone2',3,4',5,7-Pentahydroxyflavone2',3,5,7-Pentahydroxyflavone2',4',3,5,7-Pentahydroxyflavone2',4',5, 7-Tetrahydroxyflavan-3-ol2',4',5,7-Pentahydroxyflavone2',4',5,7-Tetrahydroxyflavonol2',5,7-Tetrahydroxyflavan-3-ol2'-Hydroxypelargidenolon 15222-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 9CI2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyran-4-one2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-chromenone2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one3,5 7 2 4-Pentahydroxyflavone3,5,7,2',4'-Pentahydroxyflavonol3,7,2',4'-Pentahydroxyflavone480-16-04CH-0244784H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-,monohydrate4H-1-Benzopyran-4-one, 2-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-5-18-05-00492 (Beilstein Handbook Reference)69870_FLUKA8NFQ3F76WR91A9D69E-FAB0-45CD-90E5-DEEFBADE86C1A-9317AC1NQYUYACon1_000260AI3-38057AIDS001407AJ-46640AK111274AKOS001582671AN-23488AX8140380Al-MorinAluminum Ionophore IAluminum Ionophore I, Selectophore(TM), function testedAuranticaBC684344BDBM26658BG01594705BIDD:ER0115BRD-K11590034-001-01-0BRN 0327474BSPBio_003541Bio-0589Bois d'arcBois d'arc [French]Bois d,ArcC.I. 75660C.I. Natural Yellow 11C.I. Natural Yellow 11 (VAN)C.I. Natural Yellow 8C10105C15H10O7CCG-39036CCRIS 8680CHEBI:75092CHEMBL28626CTK5B4214Calico YellowD0NJ4HDTXSID1022398DivK1c_000958EINECS 207-542-9EU-0100776FT-0628989Flavone, 2',3,4',5,7-pentahydroxy-Flavone,3,4',5,7-pentahydroxy-GTPL411HMS1921P12HMS3262K14HMS502P20I14-114104I14-19447IDI1_000958KB-220543KBio1_000958KBio2_001714KBio2_004282KBio2_006850KBio3_002824KBioGR_002268KBioSS_001714LMPK12112517LP00776LS-69029Lopac-M-4008Lopac0_000776M 4008M-8200MCULE-2387347344MEGxp0_001864MFCD00006826MLS000069618MLS006012034MORIN, REAGMolPort-001-742-584Morin hydrateMorin, p.a., 97.0%NCGC00015672-01NCGC00015672-02NCGC00015672-03NCGC00015672-04NCGC00015672-05NCGC00015672-06NCGC00015672-07NCGC00015672-08NCGC00015672-09NCGC00015672-10NCGC00015672-11NCGC00015672-12NCGC00015672-13NCGC00015672-14NCGC00022214-03NCGC00022214-04NCGC00022214-05NCGC00022214-06NCGC00022214-07NCGC00178000-01NCGC00178000-02NCGC00261461-01NCI60_001647NINDS_000958NSC19801Osage OrangeOsage Orange CrystalsOsage Orange ExtractP0041SBB008853SC-44859SCHEMBL19984SDCCGMLS-0003296.P003SMP1_000199SMR000058259SPBio_000929SPECTRUM1502259SR-01000000157SR-01000000157-2SR-01000000157-6SR-01000000157-7ST24039108ST50308676Spectrum2_000715Spectrum3_001941Spectrum4_001924Spectrum5_000737Spectrum_001234Tox21_500776Toxylon PomiferumUNII-8NFQ3F76WRX1189YXOLAZRVSSWPPT-UHFFFAOYSA-NZINC03881558ZINC3881558ZX-AT022489Zlut prirodni 11Zlut prirodni 11 [Czech]cid_5281670regid855692桑枝; 染色桑; 桑叶; 桑白皮; 全缘叶波罗蜜; 锯齿桑SANG ZHI; RAN SE SANG; SANG YE; SANG BAI PI; QUAN YUAN YE BO LUO MI; JU CHI SANGWhite Mulberry Branch; Tinctorial Mulberry*; White Mulberry Leaf; White Mulberry Root-bast; Integrifolious Artocarpus*; Serrate Mulberry*
Cross References
Trusted external identifiers retained for this final record.
Cas
480-16-0
Hit
C0225
Herb
HBIN035746
Npass
NPC216361
Tcmid
14963
Tcmsp
MOL000737
Sym Map
SMIT00073
Tcm Id
14064140651406614067140681406914070140711407214073140741407514076159751916424861248622548
Pub Chem
5281670
Tcmbank
TCMBANKIN020961TCMBANKIN053627
Etcm Ingredient
Morin
Itcmdb Generated
ITX-INGREDIENT-BC60A1DEC5A3ITX-INGREDIENT-B8E87EA8E578
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.44286
Jx
2.10097
Jy
2.21454
Bic
0.68857
Cic
1.01657
Phi
3.37727
Sic
0.77204
Log D
0.29
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
1.63
Chi 0
16.0161
Chi 1
10.3799
Chi 2
10.0684
In Ch I
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Mol Wt
302.2379999999999
Pmi X
133.488
Cas Id
480-16-0
Energy
39.56
Sc 3 C
10
Sc 3 P
49
Smiles
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Zagreb
120
Chi 3 C
1.98359
Chi 3 P
8.41519
Chi V 0
10.9393
Chi V 1
6.12314
Chi V 2
4.6484
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.16534
Mol Log P
1.988000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.428
Chi 3 Ch
0
Dipole X
2.16997
Dipole Y
2.39148
Dipole Z
-0.00075
Iac Mean
1.51643
In Ch Ikey
YXOLAZRVSSWPPT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.2295855546.22958646.23
Suppress
0
Tcm Name
桑枝; 染色桑; 桑叶; 桑白皮; 全缘叶波罗蜜; 锯齿桑
Chi V 3 C
0.62972
Chi V 3 P
3.16129
Es Sum D O
12.15
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
2
Hbd Count
5
Iac Total
48.5259
Jurs Rasa
0.44828
Jurs Rncg
0.14613
Jurs Rncs
7.51574
Jurs Rpcg
0.2134
Jurs Rpcs
1.49474
Jurs Rpsa
0.55171
Jurs Sasa
447.72
Jurs Tasa
200.708
Jurs Tpsa
247.012
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
80.861
Shadow Xz
38.659
Shadow Yz
23.4147
Shadow Nu
4.05328
Tcm Name2
SANG ZHI; RAN SE SANG; SANG YE; SANG BAI PI; QUAN YUAN YE BO LUO MI; JU CHI SANG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5996.mol2
Reference
4, 658, 4415, 4416, 5501
Chi V 3 Ch
0
Dipole Mag
3.22923
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
48.217
Es Sum Ss O
5.33
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5432
Kappa 2 Am
5.1089
Kappa 3 Am
2.37099
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.529
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.987
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.074
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-308.601
Jurs Dpsa 3
93.1694
Jurs Fnsa 1
0.84463
Jurs Fnsa 2
-2.08552
Jurs Fnsa 3
-0.19162
Jurs Fpsa 1
0.15536
Jurs Fpsa 2
0.16249
Jurs Fpsa 3
0.01648
Jurs Pnsa 1
378.16
Jurs Pnsa 2
-933.727
Jurs Pnsa 3
-85.7908
Jurs Ppsa 1
69.5595
Jurs Ppsa 3
7.37858
Jurs Wnsa 1
169.31
Jurs Wnsa 2
-418.048
Jurs Wnsa 3
-38.4102
Jurs Wpsa 1
31.1432
Jurs Wpsa 3
3.30354
Num Pi Bonds
0
Tcm Name En
White Mulberry Branch; Tinctorial Mulberry*; White Mulberry Leaf; White Mulberry Root-bast; Integrifolious Artocarpus*; Serrate Mulberry*
Admet Psa 2 D
130.308
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
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
1.63
Admet Ext Ppb
-3.87464
Drug Likeness
0.464
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
3
Es Count S Ch3
0
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
7
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.36949
Shadow Xyfrac
0.67127
Shadow Xzfrac
0.82447
Shadow Yzfrac
0.78787
Strain Energy
33.27
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
302.043
Molecular Sasa
450.43
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.786
Shadow Ylength
8.73769
Shadow Zlength
3.4012
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
404.148
Molecule Weight
302.25
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.92803
Admet Solubility
-2.626
Canonical Smiles
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
480-16-0Aurantica2',3,4',5,7-Pentahydroxyflavone2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-oneCalico YellowAl-MorinToxylon PomiferumBois d,ArcBois d'arc
Minimized Energy
6.29
Molecular Weight
302.040
Molecular Volume
207.17
Molecular Weight
302.24
Molecule Formula
C15H10O7
Num Macro Chains
0
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
227.029
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.603
Admet Ext Hepatotoxic
2.67502
Admet Unknown Alog P98
0
Molecular Surface Area
269.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
127.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.504
Admet Ext Ppb Applicability#Md
10.7601
Fda Maximum Daily Dose (Fdamdd)
0.386
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.89275
Admet Ext Ppb Applicability#Mdpvalue
0.61132
Molecular Fractional Polar Surface Area
0.473
Admet Ext Hepatotoxic Applicability#Md
7.57486
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.431464
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.963553
Quantitative Estimate Of Drug Likeness（Qed）
0.464