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
- 36018
- Core Entity Id
- 43225
- Source Entity Count
- 1
- Preferred Name
- Turpinionoside d
- Name En
- Pubchem Id
- 11143633
- Smiles Canonical
- CC1=C(C(CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)O
- Molecular Formula
- C19H34O8
- Molecular Weight
- 390.4730
- Inchikey
- QYRQYBHQCMVSQX-NOPABDHCSA-N
- Inchi
- InChI=1S/C19H34O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h9,12-18,20-25H,5-8H2,1-4H3/t9-,12+,13-,14-,15-,16+,17-,18-/m1/s1
- Isomeric Smiles
- CC1=C(C(C[C@@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5602
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Turpinionoside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Turpinionoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Turpinionoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
三出山香圆*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN CHU SHAN XIANG YUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Threeleaf Turpinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
449742-44-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
449742-44-3
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三出山香圆*SAN CHU SHAN XIANG YUANThreeleaf Turpinia(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol449742-44-3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047383
Npass
NPC142093
Tcmid
22112
Pub Chem
11143633
Tcmbank
TCMBANKIN049974
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H34O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h9,12-18,20-25H,5-8H2,1-4H3/t9-,12+,13-,14-,15-,16+,17-,18-/m1/s1
Mol Wt
390.4730000000002
Mol Log P
-0.5602
In Ch Ikey
QYRQYBHQCMVSQX-NOPABDHCSA-N
Tcm Name
三出山香圆*
Tcm Name2
SAN CHU SHAN XIANG YUAN
Mol2 Path
/TCM_database/2007_3d_all/22128.mol2
Reference
4188
Num Hdonors
6
Tcm Name En
Threeleaf Turpinia
Drug Likeness
0.332
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(C[C@@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O
Canonical Smiles
CC1=C(C(CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)O
Herb Alias Names
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol449742-44-3
Molecular Weight
390.5 g/mol
Molecular Formula
C19H34O8
Num Rotatable Bonds
6