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: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12342
- Core Entity Id
- 16888
- Source Entity Count
- 1
- Preferred Name
- Daucene
- Name En
- Pubchem Id
- 177773
- Smiles Canonical
- C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])/C([H])=C(/C([H])([ H])[H])\C([H])=C([H])\C2=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- MGMBZNCFUFRSSP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,11H,5-6,8-10H2,1-4H3
- Isomeric Smiles
- CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
- Cas Id
- 7235-40-7
- Ob Score
- 37.1840
- Mol Logp
- 12.6058
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2440
- Polar Surface Area
- 0.0000
- Molecular Volume
- 442.0000
- Alogp
- 12.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta Carotene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta carotene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-Carotene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-carotene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-carotene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daucene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daucene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daucene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daucene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta carotene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
daucene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
斑纹芦荟; 甘藷;南鹤虱; 苜蓿; 枸杞子; 番木瓜; 异株荨麻; 辣椒; 红花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
浮萍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dioscorea sp.; BAN WEN LU HUI; GAN SHU; NAN HE SHI; MU XU; GOU QI ZI; FAN MU GUA;YI ZHU QIAN MA; Ulex sp ; LA JIAO; HONG HUA JIAO;Rosa sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese AIoe Dried juice; Sweet Potato; Wild Carrot Fruit; AIfaIfa; Chinese WoIfberry Fruit; Papaya Fruit; Dioecious NettIe; Red Pricklyash*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Spirodela polyrrhiza
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,4,5,8,8a-Hexahydro-6,8a-dimethyl-3-isopropylazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,4,5,8,8a-Hexahydro-6,8a-dimethyl-3-isopropylazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-ISOPROPYL-3A,6-DIMETHYL-3,4,7,8-TETRAHYDRO-2H-AZULENE
Role
alias
Source
TCMBank
Preferred
No
Name
16661-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
16661-00-0
Role
alias
Source
TCMBank
Preferred
No
Name
16661-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyl-6,8a-dimethyl-1,2,4,5,8,8a-hexahydroazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyl-6,8a-dimethyl-1,2,4,5,8,8a-hexahydroazulene
Role
alias
Source
TCMBank
Preferred
No
Name
3-Isopropyl-6,8a-dimethyl-1,2,4,5,8,8a-hexahydroazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8a-dimethyl-3-(propan-2-yl)-1,2,4,5,8,8a-hexahydroazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8a-dimethyl-3-(propan-2-yl)-1,2,4,5,8,8a-hexahydroazulene
Role
alias
Source
TCMBank
Preferred
No
Name
6,8a-dimethyl-3-(propan-2-yl)-1,2,4,5,8,8a-hexahydroazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8a-dimethyl-3-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8a-dimethyl-3-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8a-dimethyl-3-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene
Role
alias
Source
TCMBank
Preferred
No
Name
7235-40-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7235-40-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L42YA
Role
alias
Source
TCMBank
Preferred
No
Name
Azulene, 1,2,4,5,8,8a-hexahydro-3-isopropyl-6,8a-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Azulene, 1,2,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Azulene, 2,3,3a,4,7,8-hexahydro-3a,6-dimethyl-1-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Azulene, 2,3,3a,4,7,8-hexahydro-3a,6-dimethyl-1-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azulene, 2,3,3a,4,7,8-hexahydro-3a,6-dimethyl-1-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Betacarotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carotaben
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carotaben
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80937224
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80937224
Role
alias
Source
HERB_v2
Preferred
No
Name
Dauca-4,8-diene (Daucene)
Role
alias
Source
TCMBank
Preferred
No
Name
Dauca-4,8-diene (Daucene)
Role
alias
Source
HERB_v2
Preferred
No
Name
Dauca-4,8-diene (Daucene)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daucene
Role
alias
Source
TCMBank
Preferred
No
Name
MGMBZNCFUFRSSP-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MGMBZNCFUFRSSP-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MGMBZNCFUFRSSP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Provatene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Provatene
Role
alias
Source
HERB_v2
Preferred
No
Name
Provitamin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Provitamin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serlabo
Role
alias
Source
HERB_v2
Preferred
No
Name
Serlabo
Role
alias
Source
itcmdb_public
Preferred
No
Name
Solatene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Solatene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta,beta-Carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta,beta-Carotene
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-carotene
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Beta CaroteneBeta-Carotene斑纹芦荟; 甘藷;南鹤虱; 苜蓿; 枸杞子; 番木瓜; 异株荨麻; 辣椒; 红花椒浮萍Dioscorea sp.; BAN WEN LU HUI; GAN SHU; NAN HE SHI; MU XU; GOU QI ZI; FAN MU GUA;YI ZHU QIAN MA; Ulex sp ; LA JIAO; HONG HUA JIAO;Rosa sp.Chinese AIoe Dried juice; Sweet Potato; Wild Carrot Fruit; AIfaIfa; Chinese WoIfberry Fruit; Papaya Fruit; Dioecious NettIe; Red Pricklyash*Spirodela polyrrhiza1,2,4,5,8,8a-Hexahydro-6,8a-dimethyl-3-isopropylazulene1-ISOPROPYL-3A,6-DIMETHYL-3,4,7,8-TETRAHYDRO-2H-AZULENE16661-00-03-Isopropyl-6,8a-dimethyl-1,2,4,5,8,8a-hexahydroazulene6,8a-dimethyl-3-(propan-2-yl)-1,2,4,5,8,8a-hexahydroazulene6,8a-dimethyl-3-propan-2-yl-2,4,5,8-tetrahydro-1H-azulene7235-40-7AC1L42YAAzulene, 1,2,4,5,8,8a-hexahydro-3-isopropyl-6,8a-dimethyl-Azulene, 1,2,4,5,8,8a-hexahydro-6,8a-dimethyl-3-(1-methylethyl)-Azulene, 2,3,3a,4,7,8-hexahydro-3a,6-dimethyl-1-(1-methylethyl)-BetacaroteneCarotabenDTXSID80937224Dauca-4,8-diene (Daucene)MGMBZNCFUFRSSP-UHFFFAOYSA-NProvateneProvitamin ASerlaboSolatenebeta,beta-Carotene1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
7235-40-7
Hit
C1177
Herb
HBIN018006HBIN019762HBIN022759
Npass
NPC17810NPC206500NPC96109
Tcmid
15349230372374523963240673209392994674
Tcmsp
MOL002773MOL006104MOL011155
Sym Map
SMIT00167SMIT00628SMIT01875SMIT14586SMIT18514SMIT22587
Tcm Id
1246212463124641246512466124671444314444144451444614831148321483314834148351483614837148381784317844178451784617847178481784917850178511785217853178541785517856178571785817859195022184921850218512185251515884
Pub Chem
1777735280489
Tcmbank
TCMBANKIN034275TCMBANKIN038888TCMBANKIN055352TCMBANKIN059711
Drug Bank
DB06755
Etcm Ingredient
Beta-caroteneDaucene
Itcmdb Generated
ITX-INGREDIENT-6AC92748AE61ITX-INGREDIENT-90EE8116CE4DITX-INGREDIENT-DC981EF3582CITX-INGREDIENT-F50AAF8AFF96ITX-INGREDIENT-F77624BA54C6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
12
In Ch I
InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,11H,5-6,8-10H2,1-4H3InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
Mol Wt
204.357536.8880000000004
Cas Id
7235-40-7
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])/C([H])=C(/C([H])([
H])[H])\C([H])=C([H])\C2=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C(\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])\C([H])=C(/C([H])([
H])[H])\C([H])=C([H])\C2=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)CCC1=CCC2(CCC(=C2CC1)C(C)C)C
37 Flag
37
C Count
40
Mol Log P
12.605799999999984.869300000000004
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
MGMBZNCFUFRSSP-UHFFFAOYSA-NOENHQHLEOONYIE-JLTXGRSLSA-N
Ob Score
37.18437.18433337.1843333744.33144.33125244.33125233
Suppress
0
Tcm Name
斑纹芦荟; 甘藷;南鹤虱; 苜蓿; 枸杞子; 番木瓜; 异株荨麻; 辣椒; 红花椒浮萍
Tcm Name2
Dioscorea sp.; BAN WEN LU HUI; GAN SHU; NAN HE SHI; MU XU; GOU QI ZI; FAN MU GUA;YI ZHU QIAN MA; Ulex sp ; LA JIAO; HONG HUA JIAO;Rosa sp.
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/浮萍/structure/beta-carotene.mol2/TCM_database/2003_3d_all/1205.mol2
Reference
2, 15, 658, 660
Num Hdonors
0
Tcm Name En
Chinese AIoe Dried juice; Sweet Potato; Wild Carrot Fruit; AIfaIfa; Chinese WoIfberry Fruit; Papaya Fruit; Dioecious NettIe; Red Pricklyash*Spirodela polyrrhiza
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Num H Donors
0
Drug Likeness
0.2440.535
Num Hacceptors
0
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/CCC1=CCC2(CCC(=C2CC1)C(C)C)C
Molecule Weight
204.39536.96
Num H Acceptors
0
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)CCC1=CCC2(CCC(=C2CC1)C(C)C)C
Herb Alias Names
beta-carotene7235-40-7beta Carotenebeta,beta-CaroteneSolateneBetacaroteneProvateneCarotabenProvitamin ASerlabo
Molecular Weight
204.190536.440
Molecular Volume
442
Molecular Weight
536.87537
Molecule Formula
C15H24C40H56
Molecular Formula
C15H24C40H56
Molecular Formula
C40H56
Molecular Formula
C15H24C40H56
Num Rotatable Bonds
110
Num Rotatable Bonds
10
Molecular Polar Surface Area
0
Fda Maximum Daily Dose (Fdamdd)
0.1110.874
Quantitative Estimate Of Drug Likeness（Qed）
0.2440.535