Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58695
- Core Entity Id
- 101706
- Source Entity Count
- 1
- Preferred Name
- Chrysazin
- Name En
- Pubchem Id
- 2950
- Smiles Canonical
- O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
- Molecular Formula
- C14H8O4
- Molecular Weight
- 240.2140
- Inchikey
- QBPFLULOKWLNNW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
- Isomeric Smiles
- C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
- Cas Id
- 343235-40-5
- Ob Score
- Mol Logp
- 1.8732
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6290
- Polar Surface Area
- 74.5900
- Molecular Volume
- 168.4100
- Alogp
- 2.3240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysazin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chrysazin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chrysazin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,10-Anthracenedione, 8,9-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4,5,8-Tetroxyantraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-9,10-anthracenedione
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-9,10-anthracenedione, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxyanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxyanthracene-9,10-dione (Danthron)
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxyanthrachinon
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxyanthrachinon [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxyanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxyanthraquinone, 96%
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxyanthraquinone, Vetec(TM) reagent grade, 96%
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-bis(oxidanyl)anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-dihydroxyanthra-9,10-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-dioxyanthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
117-10-2
Role
alias
Source
TCMBank
Preferred
No
Name
140861-59-2
Role
alias
Source
TCMBank
Preferred
No
Name
32073-07-7
Role
alias
Source
TCMBank
Preferred
No
Name
343235-40-5
Role
alias
Source
TCMBank
Preferred
No
Name
3nsq
Role
alias
Source
TCMBank
Preferred
No
Name
8,9-DIHYDROXYANTHRACENE-1,10-DIONE
Role
alias
Source
TCMBank
Preferred
No
Name
8,9-dihydroxy-1,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
9, 1,8-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione, 1,8-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
A803710
Role
alias
Source
TCMBank
Preferred
No
Name
AB00051961_09
Role
alias
Source
TCMBank
Preferred
No
Name
AB1006759
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1EU5
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20mzuc
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000135
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-38117
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001375
Role
alias
Source
TCMBank
Preferred
No
Name
AK208660
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS001583216
Role
alias
Source
TCMBank
Preferred
No
Name
AN-43229
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-17004
Role
alias
Source
TCMBank
Preferred
No
Name
ARONIS23892
Role
alias
Source
TCMBank
Preferred
No
Name
Altan
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone, 1,8-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone,8-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Anthraquinone-related compound
Role
alias
Source
TCMBank
Preferred
No
Name
Antrapurol
Role
alias
Source
TCMBank
Preferred
No
Name
BBC/171
Role
alias
Source
TCMBank
Preferred
No
Name
BBL013161
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0487
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM11316
Role
alias
Source
TCMBank
Preferred
No
Name
BG00609013
Role
alias
Source
TCMBank
Preferred
No
Name
BG01537787
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K10065684-001-02-5
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K10065684-001-03-3
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002259
Role
alias
Source
TCMBank
Preferred
No
Name
Bancon
Role
alias
Source
TCMBank
Preferred
No
Name
C10312
Role
alias
Source
TCMBank
Preferred
No
Name
C14H8O4
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-117-10-2
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-35470
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3529
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3682
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL53418
Role
alias
Source
TCMBank
Preferred
No
Name
CHRYSAZIN, PRACT
Role
alias
Source
TCMBank
Preferred
No
Name
CS-4392
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0F1106
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J0719
Role
alias
Source
TCMBank
Preferred
No
Name
Chrysazine
Role
alias
Source
TCMBank
Preferred
No
Name
Criasazin
Role
alias
Source
TCMBank
Preferred
No
Name
D0563
Role
alias
Source
TCMBank
Preferred
No
Name
D07107
Role
alias
Source
TCMBank
Preferred
No
Name
D0J0EL
Role
alias
Source
TCMBank
Preferred
No
Name
D108103_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
DB04816
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_328
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_20328
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_75516
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID9020328
Role
alias
Source
TCMBank
Preferred
No
Name
Danivac
Role
alias
Source
TCMBank
Preferred
No
Name
Danthron (1,8-Dihydroxyanthracene-9,10-dione)
Role
alias
Source
TCMBank
Preferred
No
Name
Danthron [BAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Danthron [USP]
Role
alias
Source
TCMBank
Preferred
No
Name
Dantron
Role
alias
Source
TCMBank
Preferred
No
Name
Dantron (Chrysazin
Role
alias
Source
TCMBank
Preferred
No
Name
Dantron, INN
Role
alias
Source
TCMBank
Preferred
No
Name
Dantrona
Role
alias
Source
TCMBank
Preferred
No
Name
Dantrona [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Dantrone
Role
alias
Source
TCMBank
Preferred
No
Name
Dantrone [INN-French]
Role
alias
Source
TCMBank
Preferred
No
Name
Dantronum
Role
alias
Source
TCMBank
Preferred
No
Name
Dantronum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Diaquone
Role
alias
Source
TCMBank
Preferred
No
Name
Dionone
Role
alias
Source
TCMBank
Preferred
No
Name
Dioxyanthrachinonum
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000284
Role
alias
Source
TCMBank
Preferred
No
Name
Dorbane
Role
alias
Source
TCMBank
Preferred
No
Name
Dorbanex
Role
alias
Source
TCMBank
Preferred
No
Name
Dorbanex (Salt/Mix)
Role
alias
Source
TCMBank
Preferred
No
Name
Dorbantyl
Role
alias
Source
TCMBank
Preferred
No
Name
Dorbantyl (Salt/Mix)
Role
alias
Source
TCMBank
Preferred
No
Name
Duolax
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-173-5
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0099935
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624445
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2091A09
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3715F08
Role
alias
Source
TCMBank
Preferred
No
Name
HMS500O06
Role
alias
Source
TCMBank
Preferred
No
Name
HS-1003
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 7764
Role
alias
Source
TCMBank
Preferred
No
Name
HY-B0923
Role
alias
Source
TCMBank
Preferred
No
Name
I14-16739
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000284
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16
Role
alias
Source
TCMBank
Preferred
No
Name
Istan
Role
alias
Source
TCMBank
Preferred
No
Name
Istizin
Role
alias
Source
TCMBank
Preferred
No
Name
Istizine
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000284
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002230
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004798
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007366
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001479
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001944
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002230
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000W95
Role
alias
Source
TCMBank
Preferred
No
Name
KSC490O1T
Role
alias
Source
TCMBank
Preferred
No
Name
LS-587
Role
alias
Source
TCMBank
Preferred
No
Name
LTAN
Role
alias
Source
TCMBank
Preferred
No
Name
Laxanorm
Role
alias
Source
TCMBank
Preferred
No
Name
Laxanthreen
Role
alias
Source
TCMBank
Preferred
No
Name
Laxapur
Role
alias
Source
TCMBank
Preferred
No
Name
Laxipur
Role
alias
Source
TCMBank
Preferred
No
Name
Laxipurin
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5800615690
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001693
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00001211
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069608
Role
alias
Source
TCMBank
Preferred
No
Name
Modane
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-564-798
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091367-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091367-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091367-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091367-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091367-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091367-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091367-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00258539-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_041443
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000114
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000284
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 38626
Role
alias
Source
TCMBank
Preferred
No
Name
NSC646568
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7210
Role
alias
Source
TCMBank
Preferred
No
Name
NSC755828
Role
alias
Source
TCMBank
Preferred
No
Name
Neokutin S
Role
alias
Source
TCMBank
Preferred
No
Name
OR61434
Role
alias
Source
TCMBank
Preferred
No
Name
Pastomin
Role
alias
Source
TCMBank
Preferred
No
Name
Pharmakon1600-00211468
Role
alias
Source
TCMBank
Preferred
No
Name
Pilules Vinchy N.F. (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Prugol
Role
alias
Source
TCMBank
Preferred
No
Name
QBPFLULOKWLNNW-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
R229
Role
alias
Source
TCMBank
Preferred
No
Name
RP28420
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-003068
Role
alias
Source
TCMBank
Preferred
No
Name
Roydan
Role
alias
Source
TCMBank
Preferred
No
Name
SBB057973
Role
alias
Source
TCMBank
Preferred
No
Name
SBI-0051330.P003
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL83688
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059018
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000506
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM211468
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721864
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721864-2
Role
alias
Source
TCMBank
Preferred
No
Name
ST50330603
Role
alias
Source
TCMBank
Preferred
No
Name
ST5330603
Role
alias
Source
TCMBank
Preferred
No
Name
STK238373
Role
alias
Source
TCMBank
Preferred
No
Name
Scatron D
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000603
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000650
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001682
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000324
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001750
Role
alias
Source
TCMBank
Preferred
No
Name
TR-003068
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111122
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111122_1
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_200986
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Z4XE6IBF3V
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf nd-59
Role
alias
Source
TCMBank
Preferred
No
Name
W-108572
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L C666 BV IVJ DQ NQ
Role
alias
Source
TCMBank
Preferred
No
Name
Z4XE6IBF3V
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03860369
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3860369
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AS004388
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT013456
Role
alias
Source
TCMBank
Preferred
No
Name
Zwitsalax
Role
alias
Source
TCMBank
Preferred
No
Name
component of Dorbantyl
Role
alias
Source
TCMBank
Preferred
No
Name
component of Doxan
Role
alias
Source
TCMBank
Preferred
No
Name
component of Doxidan
Role
alias
Source
TCMBank
Preferred
No
Name
component of Modane
Role
alias
Source
TCMBank
Preferred
No
Name
danthro-lax
Role
alias
Source
TCMBank
Preferred
No
Name
danthron
Role
alias
Source
TCMBank
Preferred
No
Name
danthrone
Role
alias
Source
TCMBank
Preferred
No
Name
dianthon
Role
alias
Source
TCMBank
Preferred
No
Name
dihydroxyanthraquino ne
Role
alias
Source
TCMBank
Preferred
No
Name
s4561
Role
alias
Source
TCMBank
Preferred
No
Name
Ltan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Radix et Rhizoma Rhei
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.攻下药(4-4)
Role
level2_name
Source
TCMBank
Preferred
No
Name
offensive purgative medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
danthron (1,8-dihydroxyanthraquinone)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
决明子; 掌叶大黄; 金鸡纳; 望江南; 金鸡勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
决明; ZHANG YE DA HUANG; JIN JI LE; WANG JIANG NAN; JIN JI LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cassia Seed; Sorrel Rhubarb ; Ledger Cinchona ; Coffee Senna; Ledger Cinchona
Role
TCM_name_en
Source
TCMBank
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
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,10-Anthracenedione, 8,9-dihydroxy-1,4,5,8-Tetroxyantraquinone1,8-Dihydroanthraquinone1,8-Dihydroxy-9,10-anthracenedione1,8-Dihydroxy-9,10-anthracenedione, 9CI1,8-Dihydroxy-9,10-anthraquinone1,8-Dihydroxyanthracene-9,10-dione1,8-Dihydroxyanthracene-9,10-dione (Danthron)1,8-Dihydroxyanthrachinon1,8-Dihydroxyanthrachinon [Czech]1,8-Dihydroxyanthraquinone1,8-Dihydroxyanthraquinone, 96%1,8-Dihydroxyanthraquinone, Vetec(TM) reagent grade, 96%1,8-bis(oxidanyl)anthracene-9,10-dione1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione1,8-dihydroxyanthra-9,10-quinone1,8-dioxyanthraquinone117-10-2140861-59-232073-07-7343235-40-53nsq8,9-DIHYDROXYANTHRACENE-1,10-DIONE8,9-dihydroxy-1,10-anthraquinone9, 1,8-dihydroxy-9,10-Anthracenedione, 1,8-dihydroxy-A803710AB00051961_09AB1006759AC1L1EU5ACMC-20mzucACon1_000135AI3-38117AIDS-001375AK208660AKOS001583216AN-43229ANW-17004ARONIS23892AltanAnthraquinone, 1,8-dihydroxy-Anthraquinone,8-dihydroxy-Anthraquinone-related compoundAntrapurolBBC/171BBL013161BB_NC-0487BDBM11316BG00609013BG01537787BRD-K10065684-001-02-5BRD-K10065684-001-03-3BSPBio_002259BanconC10312C14H8O4CAS-117-10-2CCG-35470CCRIS 3529CHEBI:3682CHEMBL53418CHRYSAZIN, PRACTCS-4392CTK0F1106CTK3J0719ChrysazineCriasazinD0563D07107D0J0ELD108103_ALDRICHDB04816DSSTox_CID_328DSSTox_GSID_20328DSSTox_RID_75516DTXSID9020328DanivacDanthron (1,8-Dihydroxyanthracene-9,10-dione)Danthron [BAN]Danthron [USP]DantronDantron (ChrysazinDantron, INNDantronaDantrona [INN-Spanish]DantroneDantrone [INN-French]DantronumDantronum [INN-Latin]DiaquoneDiononeDioxyanthrachinonumDivK1c_000284DorbaneDorbanexDorbanex (Salt/Mix)DorbantylDorbantyl (Salt/Mix)DuolaxEINECS 204-173-5EU-0099935FT-0624445HMS2091A09HMS3715F08HMS500O06HS-1003HSDB 7764HY-B0923I14-16739IDI1_000284InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16IstanIstizinIstizineKBio1_000284KBio2_002230KBio2_004798KBio2_007366KBio3_001479KBioGR_001944KBioSS_002230KS-00000W95KSC490O1TLS-587LTANLaxanormLaxanthreenLaxapurLaxipurLaxipurinMCULE-5800615690MEGxp0_001693MFCD00001211MLS000069608ModaneMolPort-000-564-798NCGC00091367-01NCGC00091367-02NCGC00091367-03NCGC00091367-04NCGC00091367-05NCGC00091367-06NCGC00091367-07NCGC00258539-01NCI60_041443NCIMech_000114NINDS_000284NSC 38626NSC646568NSC7210NSC755828Neokutin SOR61434PastominPharmakon1600-00211468Pilules Vinchy N.F. (TN)PrugolQBPFLULOKWLNNW-UHFFFAOYSA-NR229RP28420RTR-003068RoydanSBB057973SBI-0051330.P003SCHEMBL83688SMR000059018SPBio_000506SPECTRUM211468SR-01000721864SR-01000721864-2ST50330603ST5330603STK238373Scatron DSpectrum2_000603Spectrum3_000650Spectrum4_001682Spectrum5_000324Spectrum_001750TR-003068Tox21_111122Tox21_111122_1Tox21_200986UNII-Z4XE6IBF3VUsaf nd-59W-108572WLN: L C666 BV IVJ DQ NQZ4XE6IBF3VZINC03860369ZINC3860369ZX-AS004388ZX-AT013456Zwitsalaxcomponent of Dorbantylcomponent of Doxancomponent of Doxidancomponent of Modanedanthro-laxdanthrondanthronedianthondihydroxyanthraquino nes4561大黄Radix et Rhizoma Rhei3.泻下药(13-13)purgative medicinal1.攻下药(4-4)offensive purgative medicinaldanthron (1,8-dihydroxyanthraquinone)决明子; 掌叶大黄; 金鸡纳; 望江南; 金鸡勒决明; ZHANG YE DA HUANG; JIN JI LE; WANG JIANG NAN; JIN JI LECassia Seed; Sorrel Rhubarb ; Ledger Cinchona ; Coffee Senna; Ledger Cinchona2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
343235-40-5
Hit
C1283
Herb
HBIN020444HBIN022668HBIN033615
Npass
NPC103540
Tcmid
3599
Tcmsp
MOL006478
Sym Map
SMIT08088SMIT14657
Tcm Id
223015733
Pub Chem
2950
Tcmbank
TCMBANKIN058416TCMBANKIN007949TCMBANKIN054175
Etcm Ingredient
Chrysazin
Itcmdb Generated
ITX-INGREDIENT-739A703B208AITX-INGREDIENT-13C80F3443A7ITX-INGREDIENT-9A55A0D77B76
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.34394
Jy
2.41686
Bic
0.61316
Cic
1.22222
Phi
2.16328
Sic
0.70689
Log D
1.467
Sc 0
18
Sc 1
20
Sc 2
30
Type
Other ingredients
Alog P
2.324
Chi 0
12.8614
Chi 1
8.60906
Chi 2
8.01701
In Ch I
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
Mol Wt
240.214
Pmi X
106.45
Cas Id
343235-40-5
Energy
26.84
Sc 3 C
8
Sc 3 P
44
Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Zagreb
100
37 Flag
37
Chi 3 C
1.35069
Chi 3 P
7.26168
Chi V 0
9.17502
Chi V 1
5.34349
Chi V 2
4.05764
C Count
14
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
1.98347
Mol Log P
1.873199999999999
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.539
Chi 3 Ch
0
Dipole X
-3.8662
Dipole Y
0.00017
Dipole Z
9e-05
Iac Mean
1.41955
In Ch Ikey
QBPFLULOKWLNNW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
343235-40-5
Suppress
0
Tcm Name
大黄
Admet Bbb
-0.642
Chi V 3 C
0.50049
Chi V 3 P
3.0283
Es Sum D O
24.406
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
36.9085
Jurs Rasa
0.62941
Jurs Rncg
0.22827
Jurs Rncs
8.80519
Jurs Rpcg
0.26217
Jurs Rpcs
1.89967
Jurs Rpsa
0.37058
Jurs Sasa
376.442
Jurs Tasa
236.937
Jurs Tpsa
139.504
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.9148
Shadow Xz
30.2139
Shadow Yz
22.6721
Shadow Nu
3.17543
Tcm Name2
决明; ZHANG YE DA HUANG; JIN JI LE; WANG JIANG NAN; JIN JI LE
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/3.泻下药(13-13)/1.攻下药(4-4)/大黄/structure/danthron.mol2
Chi V 3 Ch
0
Dipole Mag
3.86619
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
19.412
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
3.59582
Kappa 3 Am
1.37079
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.675
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.261
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.901
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
-274.034
Jurs Dpsa 3
59.8038
Jurs Fnsa 1
0.86398
Jurs Fnsa 2
-1.363
Jurs Fnsa 3
-0.145
Jurs Fpsa 1
0.13601
Jurs Fpsa 2
0.10338
Jurs Fpsa 3
0.01386
Jurs Pnsa 1
325.238
Jurs Pnsa 2
-513.09
Jurs Pnsa 3
-54.5826
Jurs Ppsa 1
51.2036
Jurs Ppsa 3
5.22116
Jurs Wnsa 1
122.433
Jurs Wnsa 2
-193.148
Jurs Wnsa 3
-20.5472
Jurs Wpsa 1
19.2751
Jurs Wpsa 3
1.96546
Num Pi Bonds
0
Tcm Name En
Radix et Rhizoma Rhei
Level1 Name
3.泻下药(13-13)
Level2 Name
1.攻下药(4-4)
Admet Psa 2 D
76.232
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
2
Es Count Ss O
0
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
4
Num H Donors
2
Admet Alog P98
2.324
Admet Ext Ppb
-6.13487
Drug Likeness
0.629
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.62384
Shadow Xyfrac
0.71447
Shadow Xzfrac
0.82304
Shadow Yzfrac
0.78036
Strain Energy
29.85
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
240.042
Molecular Sasa
391.612
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7967
Shadow Ylength
8.54486
Shadow Zlength
3.40008
Level1 Name En
purgative medicinal
Level2 Name En
offensive purgative medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Molecular Savol
352.865
Molecule Weight
240.22
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.46501
Admet Solubility
-3.087
Canonical Smiles
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
Herb Alias Names
danthron1,8-Dihydroxyanthraquinone117-10-2ChrysazinDantronDorbaneIstizinAntrapurolLaxanthreenDiaquone
Minimized Energy
-3.01
Molecular Weight
240.040
Molecular Volume
168.41
Molecular Weight
240.21 g/mol
Molecule Formula
C14H8O4
Num Macro Chains
0
Molecular Formula
C14H8O4
Molecular Formula
C14H8O4
Molecular Formula
C14H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.348
Admet Ext Hepatotoxic
6.05272
Admet Unknown Alog P98
0
Molecular Surface Area
217.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.36
Admet Ext Ppb Applicability#Md
10.219
Fda Maximum Daily Dose (Fdamdd)
0.080
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.62512
Admet Ext Ppb Applicability#Mdpvalue
0.843494
Molecular Fractional Polar Surface Area
0.342
Admet Ext Hepatotoxic Applicability#Md
8.10158
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.195002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.857471
Quantitative Estimate Of Drug Likeness（Qed）
0.629