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
- 35632
- Core Entity Id
- 42794
- Source Entity Count
- 1
- Preferred Name
- Trichorabdal d
- Name En
- Pubchem Id
- 13241295
- Smiles Canonical
- CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)O)C
- Molecular Formula
- C22H28O8
- Molecular Weight
- 420.4580
- Inchikey
- VDTCUNMXRDOLHU-YSDPSAINSA-N
- Inchi
- InChI=1S/C22H28O8/c1-11-13-6-14(25)17-21(10-30-19(28)22(17,7-13)18(11)27)5-4-16(26)20(3,15(21)8-23)9-29-12(2)24/h8,13-17,25-26H,1,4-7,9-10H2,2-3H3/t13-,14-,15-,16+,17+,20+,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.5812
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trichorabdal d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichorabdal d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trichorabdal d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
InChI=1/C22H28O8/c1-11-13-6-14(25)17-21(10-30-19(28)22(17,7-13)18(11)27)5-4-16(26)20(3,15(21)8-23)9-29-12(2)24/h8,13-17,25-26H,1,4-7,9-10H2,2-3H3/t13-,14-,15-,16+,17+,20+,21+,22+/m1/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C22H28O8/c1-11-13-6-14(25)17-21(10-30-19(28)22(17,7-13)18(11)27)5-4-16(26)20(3,15(21)8-23)9-29-12(2)24/h8,13-17,25-26H,1,4-7,9-10H2,2-3H3/t13-,14-,15-,16+,17+,20+,21+,22+/m1/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
VDTCUNMXRDOLHU-YSDPSAINSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
VDTCUNMXRDOLHU-YSDPSAINSA-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
InChI=1/C22H28O8/c1-11-13-6-14(25)17-21(10-30-19(28)22(17,7-13)18(11)27)5-4-16(26)20(3,15(21)8-23)9-29-12(2)24/h8,13-17,25-26H,1,4-7,9-10H2,2-3H3/t13-,14-,15-,16+,17+,20+,21+,22+/m1/s1VDTCUNMXRDOLHU-YSDPSAINSA-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046934
Tcmid
21550
Pub Chem
13241295
Tcmbank
TCMBANKIN011899
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O8/c1-11-13-6-14(25)17-21(10-30-19(28)22(17,7-13)18(11)27)5-4-16(26)20(3,15(21)8-23)9-29-12(2)24/h8,13-17,25-26H,1,4-7,9-10H2,2-3H3/t13-,14-,15-,16+,17+,20+,21+,22+/m1/s1
Mol Wt
420.4580000000002
Smiles
CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)O)C
Mol Log P
0.5811999999999996
In Ch Ikey
VDTCUNMXRDOLHU-YSDPSAINSA-N
Num Hdonors
2
Drug Likeness
0.294
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)O)C
Canonical Smiles
CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)O)C
Herb Alias Names
VDTCUNMXRDOLHU-YSDPSAINSA-InChI=1/C22H28O8/c1-11-13-6-14(25)17-21(10-30-19(28)22(17,7-13)18(11)27)5-4-16(26)20(3,15(21)8-23)9-29-12(2)24/h8,13-17,25-26H,1,4-7,9-10H2,2-3H3/t13-,14-,15-,16+,17+,20+,21+,22+/m1/s1
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Rotatable Bonds
3