Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37412
- Core Entity Id
- 56190
- Source Entity Count
- 1
- Preferred Name
- 10-acetoxy-1-acevaltratehydrin
- Name En
- Pubchem Id
- 11763260
- Smiles Canonical
- CC(C)CC(=O)OC1C=C2C(C1(COC(=O)C)O)C(OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C
- Molecular Formula
- C26H36O12
- Molecular Weight
- 540.5620
- Inchikey
- JARNEKBLBWLHCJ-FKIWKMFDSA-N
- Inchi
- InChI=1S/C26H36O12/c1-14(2)8-21(30)36-20-9-19-18(11-33-15(3)27)12-34-24(23(19)26(20,32)13-35-16(4)28)37-22(31)10-25(6,7)38-17(5)29/h9,12,14,20,23-24,32H,8,10-11,13H2,1-7H3/t20-,23+,24-,26+/m0/s1
- Isomeric Smiles
- CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@]1(COC(=O)C)O)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8730
- Num H Donors
- 1
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.3000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Acetoxy-1-Acevaltratehydrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
10-Acetoxy-1-acevaltrate hydrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-Acetoxy-1-acevaltrate hydrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-acetoxy-1-acevaltratehydrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-acetoxy-1-acevaltratehydrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蜘蛛香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI ZHU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jatamans Valeriana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10-Acetoxy-1-acevaltrate hydrin蜘蛛香ZHI ZHU XIANGJatamans Valeriana
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000041
Tcmid
121
Sym Map
SMIT20297
Pub Chem
11763260
Tcmbank
TCMBANKIN014831
Etcm Ingredient
10-Acetoxy-1-acevaltrate hydrin
Itcmdb Generated
ITX-INGREDIENT-6A0AF6768463ITX-INGREDIENT-94B8D7DAC156ITX-INGREDIENT-9D3276B1C669
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H36O12/c1-14(2)8-21(30)36-20-9-19-18(11-33-15(3)27)12-34-24(23(19)26(20,32)13-35-16(4)28)37-22(31)10-25(6,7)38-17(5)29/h9,12,14,20,23-24,32H,8,10-11,13H2,1-7H3/t20-,23+,24-,26+/m0/s1
Mol Wt
540.5620000000004
Mol Log P
1.872999999999999
Version
v2
In Ch Ikey
JARNEKBLBWLHCJ-FKIWKMFDSA-N
Suppress
0
Tcm Name
蜘蛛香
Tcm Name2
ZHI ZHU XIANG
Mol2 Path
/TCM_database/2007_3d_all/00121.mol2
Reference
4672
Num Hdonors
1
Tcm Name En
Jatamans Valeriana
Drug Likeness
0.3
Num Hacceptors
12
Isomeric Smiles
CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@]1(COC(=O)C)O)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C
Canonical Smiles
CC(C)CC(=O)OC1C=C2C(C1(COC(=O)C)O)C(OC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C
Molecular Weight
538.240
Molecular Formula
C27H38O11
Molecular Formula
C26H36O12
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.305