Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8357
- Core Entity Id
- 12459
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxy-10-deoxyeucommiol
- Name En
- Pubchem Id
- 641677
- Smiles Canonical
- CC1=C(C(C(C1O)O)CCO)CO
- Molecular Formula
- C9H16O4
- Molecular Weight
- 188.2230
- Inchikey
- QLBWALJPPIGYGK-VDAHYXPESA-N
- Inchi
- InChI=1S/C9H16O4/c1-5-7(4-11)6(2-3-10)9(13)8(5)12/h6,8-13H,2-4H2,1H3/t6-,8-,9+/m1/s1
- Isomeric Smiles
- CC1=C([C@H]([C@@H]([C@@H]1O)O)CCO)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.9708
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxy-10-deoxyeucommiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-10-deoxyeucommiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxy-10-deoxyeucommiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxy-10-deoxyeucommiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-cyclopentene-1,2-diol, 5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methyl-, (1S,2R,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-cyclopentene-1,2-diol, 5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methyl-, (1S,2R,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(2-Hydroxy-ethyl)-4-hydroxymethyl-3-methyl-cyclopent-3-ene-1,2diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(2-Hydroxy-ethyl)-4-hydroxymethyl-3-methyl-cyclopent-3-ene-1,2diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C9H16O4/c1-5-7(4-11)6(2-3-10)9(13)8(5)12/h6,8-13H,2-4H2,1H3/t6-,8-,9+/m1/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C9H16O4/c1-5-7(4-11)6(2-3-10)9(13)8(5)12/h6,8-13H,2-4H2,1H3/t6-,8-,9+/m1/s
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(1R,2S,5S)-5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methylcyclopent-3-ene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(1R,2S,5S)-5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methylcyclopent-3-ene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-cyclopentene-1,2-diol, 5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methyl-, (1S,2R,5R)-5-(2-Hydroxy-ethyl)-4-hydroxymethyl-3-methyl-cyclopent-3-ene-1,2diolInChI=1/C9H16O4/c1-5-7(4-11)6(2-3-10)9(13)8(5)12/h6,8-13H,2-4H2,1H3/t6-,8-,9+/m1/srel-(1R,2S,5S)-5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methylcyclopent-3-ene-1,2-diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013197
Npass
NPC11770
Tcmid
9987
Pub Chem
641677
Tcmbank
TCMBANKIN047184
Etcm Ingredient
7-Hydroxy-10-deoxyeucommiol
Itcmdb Generated
ITX-INGREDIENT-3768F93F0F18
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H16O4/c1-5-7(4-11)6(2-3-10)9(13)8(5)12/h6,8-13H,2-4H2,1H3/t6-,8-,9+/m1/s1
Mol Wt
188.223
Smiles
CC1=C(C(C(C1O)O)CCO)CO
Mol Log P
-0.9708000000000001
In Ch Ikey
QLBWALJPPIGYGK-VDAHYXPESA-N
Mol2 Path
/TCM_database/2007_3d_all/09988.mol2
Reference
3418
Num Hdonors
4
Drug Likeness
0.429
Num Hacceptors
4
Isomeric Smiles
CC1=C([C@H]([C@@H]([C@@H]1O)O)CCO)CO
Canonical Smiles
CC1=C(C(C(C1O)O)CCO)CO
Herb Alias Names
5-(2-Hydroxy-ethyl)-4-hydroxymethyl-3-methyl-cyclopent-3-ene-1,2diol3-cyclopentene-1,2-diol, 5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methyl-, (1S,2R,5R)-rel-(1R,2S,5S)-5-(2-hydroxyethyl)-4-(hydroxymethyl)-3-methylcyclopent-3-ene-1,2-diolInChI=1/C9H16O4/c1-5-7(4-11)6(2-3-10)9(13)8(5)12/h6,8-13H,2-4H2,1H3/t6-,8-,9+/m1/s
Molecular Weight
218.150
Molecular Weight
188.22 g/mol
Molecular Formula
C11H22O4
Molecular Formula
C9H16O4
Molecular Formula
C9H16O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.429