Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25963
- Core Entity Id
- 32050
- Source Entity Count
- 1
- Preferred Name
- Methyl 11-oxoasiatate
- Name En
- Pubchem Id
- 5319746
- Smiles Canonical
- CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC
- Molecular Formula
- C31H48O6
- Molecular Weight
- 516.7190
- Inchikey
- NHXPEHGCODITSU-ZRSNAMJCSA-N
- Inchi
- InChI=1S/C31H48O6/c1-17-8-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)14-20(33)24-27(3)15-21(34)25(35)28(4,16-32)22(27)9-10-30(24,29)6/h14,17-18,21-25,32,34-35H,8-13,15-16H2,1-7H3/t17?,18-,21?,22?,23-,24?,25-,27-,28-,29-,30+,31-/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2C3=CC(=O)C4[C@]([C@]3(CC[C@]2(CCC1C)C(=O)OC)C)(CCC5[C@@]4(CC([C@@H]([C@@]5(C)CO)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3001
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 11-oxoasiatate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 11-oxoasiatate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 11-oxoasiatate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl 11-oxoasiatate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
龙脑膏香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG NAO GAO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Borneol Oil-Resin; BorneoI OiI-resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
龙脑膏香LONG NAO GAO XIANGBorneol Oil-Resin; BorneoI OiI-resin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034871
Npass
NPC281557
Tcmid
14633
Pub Chem
5319746
Tcmbank
TCMBANKIN023750TCMBANKIN052769
Etcm Ingredient
Methyl 11-oxoasiatate
Itcmdb Generated
ITX-INGREDIENT-3F90640DAD5E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H48O6/c1-17-8-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)14-20(33)24-27(3)15-21(34)25(35)28(4,16-32)22(27)9-10-30(24,29)6/h14,17-18,21-25,32,34-35H,8-13,15-16H2,1-7H3/t17?,18-,21?,22?,23-,24?,25-,27-,28-,29-,30+,31-/m0/s1
Mol Wt
516.7190000000003
Smiles
CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC
Mol Log P
4.300100000000006
In Ch Ikey
NHXPEHGCODITSU-ZRSNAMJCSA-N
Tcm Name
龙脑膏香
Tcm Name2
LONG NAO GAO XIANG
Mol2 Path
/TCM_database/2003_3d_all/5798.mol2
Reference
1511
Num Hdonors
3
Tcm Name En
Borneol Oil-Resin; BorneoI OiI-resin
Drug Likeness
0.473
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@H]2C3=CC(=O)C4[C@]([C@]3(CC[C@]2(CCC1C)C(=O)OC)C)(CCC5[C@@]4(CC([C@@H]([C@@]5(C)CO)O)O)C)C
Canonical Smiles
CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC
Molecular Weight
516.350
Molecular Formula
C31H48O6
Molecular Formula
C31H48O6
Molecular Formula
C31H48O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.554
Quantitative Estimate Of Drug Likeness（Qed）
0.370