Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30592
- Core Entity Id
- 37187
- Source Entity Count
- 1
- Preferred Name
- Premarrubiin
- Name En
- Pubchem Id
- 168199
- Smiles Canonical
- CC1CC2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4400
- Inchikey
- OQLCWZJEAYGVQE-TXWGWWACSA-N
- Inchi
- InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5962
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Premarrubiin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Premarrubiin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Premarrubiin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Premarrubiin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
premarrubiin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2''a,5''a,7''-Trimethyl-3'',4'',5'',5''a,7'',8'',8''a,8''b-octahydro-2H-dispiro[furan-3,2'-oxolane-5',6''-naphtho[1,8-bc]furan]-2''(2''aH)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2''a,5''a,7''-Trimethyl-3'',4'',5'',5''a,7'',8'',8''a,8''b-octahydro-2H-dispiro[furan-3,2'-oxolane-5',6''-naphtho[1,8-bc]furan]-2''(2''aH)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
24703-43-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
24703-43-3
Role
alias
Source
HERB_v2
Preferred
No
Name
C09177
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09177
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8390
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8390
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00947643
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00947643
Role
alias
Source
HERB_v2
Preferred
No
Name
Dispiro(furan-3(2H),2'(5'H)-furan-5',6''-(6H)naphtho(1,8-bc)furan)-2''(2''aH)-one, 3',3'',4',4'',5'',5''a,7'',8'',8''a,8''b-decahydro-2''a,5''a,7''-trimethyl-, (2''aS-(2''aalpha,5''abeta,6''alpha(S*),7''alpha,8''aalpha,8''balpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dispiro(furan-3(2H),2'(5'H)-furan-5',6''-(6H)naphtho(1,8-bc)furan)-2''(2''aH)-one, 3',3'',4',4'',5'',5''a,7'',8'',8''a,8''b-decahydro-2''a,5''a,7''-trimethyl-, (2''aS-(2''aalpha,5''abeta,6''alpha(S*),7''alpha,8''aalpha,8''balpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093864
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093864
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108065
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108065
Role
alias
Source
itcmdb_public
Preferred
No
Name
欧夏至草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU XIA ZHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Hoarhound
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2''a,5''a,7''-Trimethyl-3'',4'',5'',5''a,7'',8'',8''a,8''b-octahydro-2H-dispiro[furan-3,2'-oxolane-5',6''-naphtho[1,8-bc]furan]-2''(2''aH)-one24703-43-3C09177CHEBI:8390DTXSID00947643Dispiro(furan-3(2H),2'(5'H)-furan-5',6''-(6H)naphtho(1,8-bc)furan)-2''(2''aH)-one, 3',3'',4',4'',5'',5''a,7'',8'',8''a,8''b-decahydro-2''a,5''a,7''-trimethyl-, (2''aS-(2''aalpha,5''abeta,6''alpha(S*),7''alpha,8''aalpha,8''balpha))-NS00093864Q27108065欧夏至草OU XIA ZHI CAOCommon Hoarhound
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040697
Npass
NPC296489
Tcmid
17799
Sym Map
SMIT17302
Pub Chem
168199
Tcmbank
TCMBANKIN004793TCMBANKIN053530
Etcm Ingredient
Premarrubiin
Itcmdb Generated
ITX-INGREDIENT-474ACCD428BBITX-INGREDIENT-B81D71D9B531
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1
Mol Wt
332.4400000000001
Smiles
CC1CC2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C
Mol Log P
3.596200000000002
Version
v1,v2
In Ch Ikey
OQLCWZJEAYGVQE-TXWGWWACSA-N
Suppress
0
Tcm Name
欧夏至草
Tcm Name2
OU XIA ZHI CAO
Mol2 Path
/TCM_database/2003_3d_all/7012.mol2
Reference
658, 5355
Num Hdonors
0
Tcm Name En
Common Hoarhound
Drug Likeness
0.636
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)C)(C(=O)O2)C
Canonical Smiles
CC1CC2C3C(CCCC3(C14CCC5(O4)COC=C5)C)(C(=O)O2)C
Herb Alias Names
24703-43-3CHEBI:8390DTXSID00947643NS00093864C09177Q271080652''a,5''a,7''-Trimethyl-3'',4'',5'',5''a,7'',8'',8''a,8''b-octahydro-2H-dispiro[furan-3,2'-oxolane-5',6''-naphtho[1,8-bc]furan]-2''(2''aH)-oneDispiro(furan-3(2H),2'(5'H)-furan-5',6''-(6H)naphtho(1,8-bc)furan)-2''(2''aH)-one, 3',3'',4',4'',5'',5''a,7'',8'',8''a,8''b-decahydro-2''a,5''a,7''-trimethyl-, (2''aS-(2''aalpha,5''abeta,6''alpha(S*),7''alpha,8''aalpha,8''balpha))-
Molecular Weight
332.200
Molecular Weight
332.4 g/mol
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.903
Quantitative Estimate Of Drug Likeness（Qed）
0.636