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
- 35585
- Core Entity Id
- 42743
- Source Entity Count
- 1
- Preferred Name
- Tremulacinol
- Name En
- Pubchem Id
- 101731472
- Smiles Canonical
- C1CC(C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O)O
- Molecular Formula
- C27H30O11
- Molecular Weight
- 530.5260
- Inchikey
- VMTVSRVEQGYRCZ-OSMBNHQVSA-N
- Inchi
- InChI=1S/C27H30O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19-23,25,28-31,34H,6,12,14-15H2/t19-,20+,21-,22+,23-,25-,27+/m1/s1
- Isomeric Smiles
- C1C[C@@H]([C@@](C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2152
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tremulacinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tremulacinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tremulacinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
天料木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN LIAO MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Homalium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2S,3R,4S,5S,6R)-2-(2-(((1S,6S)-1,6-dihydroxycyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((2S,3R,4S,5S,6R)-2-(2-(((1S,6S)-1,6-dihydroxycyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463511
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463511
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
天料木TIAN LIAO MUHomalium((2S,3R,4S,5S,6R)-2-(2-(((1S,6S)-1,6-dihydroxycyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) benzoateCHEMBL463511
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046883
Tcmid
21493
Pub Chem
10173147211341554
Tcmbank
TCMBANKIN048674
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H30O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19-23,25,28-31,34H,6,12,14-15H2/t19-,20+,21-,22+,23-,25-,27+/m1/s1
Mol Wt
530.5260000000003
Mol Log P
0.2151999999999998
In Ch Ikey
VMTVSRVEQGYRCZ-OSMBNHQVSA-N
Tcm Name
天料木
Tcm Name2
TIAN LIAO MU
Mol2 Path
/TCM_database/2007_3d_all/21509.mol2
Reference
4742
Num Hdonors
5
Tcm Name En
Homalium
Drug Likeness
0.233
Num Hacceptors
11
Isomeric Smiles
C1C[C@@H]([C@@](C=C1)(C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O)O
Canonical Smiles
C1CC(C(C=C1)(C(=O)OCC2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=CC=C4)O)O
Herb Alias Names
((2S,3R,4S,5S,6R)-2-(2-(((1S,6S)-1,6-dihydroxycyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) benzoate[(2S,3R,4S,5S,6R)-2-[2-[[(1S,6S)-1,6-dihydroxycyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoateCHEMBL463511
Molecular Weight
530.5 g/mol
Molecular Formula
C27H30O11
Num Rotatable Bonds
8