Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35949
- Core Entity Id
- 43147
- Source Entity Count
- 1
- Preferred Name
- Tuberosin
- Name En
- Pubchem Id
- 14630495
- Smiles Canonical
- CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=C4C=CC(=C5)O)O)C
- Molecular Formula
- C20H18O5
- Molecular Weight
- 338.3590
- Inchikey
- ZBTYHECJEINCMD-QUCCMNQESA-N
- Inchi
- InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m1/s1
- Isomeric Smiles
- CC1(C=CC2=CC3=C(C=C2O1)O[C@H]4[C@@]3(COC5=C4C=CC(=C5)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2901
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tuberosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tuberosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tuberosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tuberosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
tuberosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Tuberosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Tuberosin
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,13R)-7,7-Dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,13R)-7,7-Dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
41347-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
41347-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7,7-DIMETHYL-8,12,20-TRIOXAPENTACYCLO[11.8.0.0(2),(1)(1).0?,?.0(1)?,(1)?]HENICOSA-2(11),3,5,9,14(19),15,17-HEPTAENE-1,17-DIOL
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040762458
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762458
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-19127
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-19127
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12070125
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-042-675-206
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL21065388
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21065388
Role
alias
Source
HERB_v2
Preferred
No
Name
Tuberosin
Role
alias
Source
TCMBank
Preferred
No
Name
XT161526
Role
alias
Source
HERB_v2
Preferred
No
Name
XT161526
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Tuberosin(1R,13R)-7,7-Dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol41347-45-97,7-DIMETHYL-8,12,20-TRIOXAPENTACYCLO[11.8.0.0(2),(1)(1).0?,?.0(1)?,(1)?]HENICOSA-2(11),3,5,9,14(19),15,17-HEPTAENE-1,17-DIOLAKOS040762458GLXC-19127LMPK12070125MolPort-042-675-206SCHEMBL21065388XT161526
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047305
Npass
NPC37962
Tcmid
22064
Sym Map
SMIT18098
Tcm Id
24160323
Pub Chem
146304955318770
Tcmbank
TCMBANKIN027647
Etcm Ingredient
Tuberosin
Itcmdb Generated
ITX-INGREDIENT-C40417C1B011
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m1/s1
Mol Wt
338.359
Smiles
CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=C4C=CC(=C5)O)O)C
Mol Log P
3.290100000000002
Version
v1,v2
In Ch Ikey
ZBTYHECJEINCMD-QUCCMNQESA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.771
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC2=CC3=C(C=C2O1)O[C@H]4[C@@]3(COC5=C4C=CC(=C5)O)O)C
Canonical Smiles
CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=C4C=CC(=C5)O)O)C
Herb Alias Names
(1R,13R)-7,7-Dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol41347-45-9(-)-TuberosinSCHEMBL21065388GLXC-19127AKOS040762458XT161526
Molecular Weight
338.120
Molecular Weight
338.4 g/mol
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.771