Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36329
- Core Entity Id
- 43573
- Source Entity Count
- 1
- Preferred Name
- Vellerdiol
- Name En
- Pubchem Id
- 44575149
- Smiles Canonical
- CC1C=C(C(=CC2C1CC(C2)(C)C)CO)CO
- Molecular Formula
- C15H24O2
- Molecular Weight
- 236.3550
- Inchikey
- YFVJPBYYCUEIKS-MISXGVKJSA-N
- Inchi
- InChI=1S/C15H24O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,10-11,14,16-17H,6-9H2,1-3H3/t10-,11+,14+/m0/s1
- Isomeric Smiles
- C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.5259
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vellerdiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vellerdiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vellerdiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vellerdiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulen-6-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Azulenedimethanol, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3a.alpha.,8.beta.,8a.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Azulenedimethanol, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3a.alpha.,8.beta.,8a.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
51276-18-7
Role
alias
Source
HERB_v2
Preferred
No
Name
51276-18-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL508576
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508576
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80820607
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80820607
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20873112
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20873112
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulen-6-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulen-6-yl)methanol5,6-Azulenedimethanol, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3a.alpha.,8.beta.,8a.alpha.)-51276-18-7CHEMBL508576DTXCID80820607DTXSID20873112[(3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulen-6-yl]methanol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047780
Npass
NPC187619
Tcmid
22349
Pub Chem
44575149
Tcmbank
TCMBANKIN045385TCMBANKIN060327
Etcm Ingredient
Vellerdiol
Itcmdb Generated
ITX-INGREDIENT-A9DBCE246BCB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,10-11,14,16-17H,6-9H2,1-3H3/t10-,11+,14+/m0/s1
Mol Wt
236.3549999999999
Smiles
CC1C=C(C(=CC2C1CC(C2)(C)C)CO)CO
Mol Log P
2.525900000000001
In Ch Ikey
YFVJPBYYCUEIKS-MISXGVKJSA-N
Mol2 Path
/TCM_database/2007_3d_all/22365.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.773
Num Hacceptors
2
Isomeric Smiles
C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)CO
Canonical Smiles
CC1C=C(C(=CC2C1CC(C2)(C)C)CO)CO
Herb Alias Names
DTXSID2087311251276-18-7((3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulen-6-yl)methanol[(3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulen-6-yl]methanolCHEMBL508576DTXCID808206075,6-Azulenedimethanol, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3a.alpha.,8.beta.,8a.alpha.)-5,6-Azulenedimethanol, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3aalpha,8beta,8aalpha)-
Molecular Weight
236.180
Molecular Weight
236.35 g/mol
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Molecular Formula
C15H24O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.802
Quantitative Estimate Of Drug Likeness（Qed）
0.773