Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25675
- Core Entity Id
- 31733
- Source Entity Count
- 1
- Preferred Name
- Marrubenol
- Name En
- Pubchem Id
- 10449689
- Smiles Canonical
- CC1CC(C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)CO)O
- Molecular Formula
- C20H32O4
- Molecular Weight
- 336.4720
- Inchikey
- NZMHIKFTAXRIDL-FQFOHHTNSA-N
- Inchi
- InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1490
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marrubenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marrubenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marrubenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Marrubenol
Role
preferred
Source
HERB_v2
Preferred
Yes
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
Name
(1R,3R,4R,4aS,8S,8aS)-4-(2-(furan-3-yl)ethyl)-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
560-58-7
Role
alias
Source
HERB_v2
Preferred
No
Name
560-58-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL389065
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL389065
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201318381
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201318381
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093866
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093866
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4450048
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4450048
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
欧夏至草OU XIA ZHI CAOCommon Hoarhound(1R,3R,4R,4aS,8S,8aS)-4-(2-(furan-3-yl)ethyl)-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol560-58-7CHEMBL389065DTXSID201318381NS00093866SCHEMBL4450048
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034510
Npass
NPC67003
Tcmid
13566
Pub Chem
10449689
Tcmbank
TCMBANKIN043857
Etcm Ingredient
Marrubenol
Itcmdb Generated
ITX-INGREDIENT-4E31529C25F0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1
Mol Wt
336.4720000000001
Mol Log P
3.149000000000003
In Ch Ikey
NZMHIKFTAXRIDL-FQFOHHTNSA-N
Tcm Name
欧夏至草
Tcm Name2
OU XIA ZHI CAO
Mol2 Path
/TCM_database/2007_3d_all/13573.mol2
Reference
5355
Num Hdonors
3
Tcm Name En
Common Hoarhound
Drug Likeness
0.79
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O
Canonical Smiles
CC1CC(C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)CO)O
Herb Alias Names
560-58-7(1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol(1R,3R,4R,4aS,8S,8aS)-4-(2-(furan-3-yl)ethyl)-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diolCHEMBL389065SCHEMBL4450048DTXSID201318381NS00093866
Molecular Weight
336.230
Molecular Weight
336.5 g/mol
Molecular Formula
C20H32O4
Molecular Formula
C20H32O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.379
Quantitative Estimate Of Drug Likeness（Qed）
0.790