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
- 21119
- Core Entity Id
- 26661
- Source Entity Count
- 1
- Preferred Name
- Hedychiol b 8,9-diacetate
- Name En
- Pubchem Id
- 10042769
- Smiles Canonical
- CC(=CC(C(C(=CCCC(C)(C=C)O)C)OC(=O)C)OC(=O)C)C
- Molecular Formula
- C19H30O5
- Molecular Weight
- 338.4440
- Inchikey
- HRCVDYKTTYCITA-QBPVHFAYSA-N
- Inchi
- InChI=1S/C19H30O5/c1-8-19(7,22)11-9-10-14(4)18(24-16(6)21)17(12-13(2)3)23-15(5)20/h8,10,12,17-18,22H,1,9,11H2,2-7H3/b14-10+/t17-,18-,19-/m1/s1
- Isomeric Smiles
- CC(=C[C@H]([C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)OC(=O)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4795
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hedychiol B 8,9-diacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hedychiol B 8,9-diacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hedychiol b 8,9-diacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hedychiol b 8,9-diacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
土羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coronarious Gingerlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
土羌活TU QIANG HUOCoronarious Gingerlily
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028912
Npass
NPC285802
Tcmid
9281
Pub Chem
10042769
Tcmbank
TCMBANKIN046620
Etcm Ingredient
Hedychiol B 8,9-diacetate
Itcmdb Generated
ITX-INGREDIENT-39D94DC82737
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O5/c1-8-19(7,22)11-9-10-14(4)18(24-16(6)21)17(12-13(2)3)23-15(5)20/h8,10,12,17-18,22H,1,9,11H2,2-7H3/b14-10+/t17-,18-,19-/m1/s1
Mol Wt
338.4440000000001
Mol Log P
3.479500000000002
In Ch Ikey
HRCVDYKTTYCITA-QBPVHFAYSA-N
Tcm Name
土羌活
Tcm Name2
TU QIANG HUO
Mol2 Path
/TCM_database/2007_3d_all/09282.mol2
Reference
4221
Num Hdonors
1
Tcm Name En
Coronarious Gingerlily
Drug Likeness
0.515
Num Hacceptors
5
Isomeric Smiles
CC(=C[C@H]([C@@H](/C(=C/CC[C@@](C)(C=C)O)/C)OC(=O)C)OC(=O)C)C
Canonical Smiles
CC(=CC(C(C(=CCCC(C)(C=C)O)C)OC(=O)C)OC(=O)C)C
Molecular Weight
338.210
Molecular Weight
338.4 g/mol
Molecular Formula
C19H30O5
Molecular Formula
C19H30O5
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.515