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
- 37517
- Core Entity Id
- 56393
- Source Entity Count
- 1
- Preferred Name
- 10-o-acetylmonotropein
- Name En
- Pubchem Id
- 6324939
- Smiles Canonical
- CC(=O)OCC1(C=CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C18H24O12
- Molecular Weight
- 432.3780
- Inchikey
- GGTOQZXEDWBWCF-MNIQVYHASA-N
- Inchi
- InChI=1S/C18H24O12/c1-7(20)28-6-18(26)3-2-8-9(15(24)25)5-27-16(11(8)18)30-17-14(23)13(22)12(21)10(4-19)29-17/h2-3,5,8,10-14,16-17,19,21-23,26H,4,6H2,1H3,(H,24,25)/t8-,10-,11-,12-,13+,14-,16+,17+,18+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@]1(C=C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7759
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-O-Acetylmonotropein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-o-acetylmonotropein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-o-acetylmonotropein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
泰国巴戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI GUO BA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thailand Indianmulberry*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
泰国巴戟TAI GUO BA JIThailand Indianmulberry*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000179
Npass
NPC152349
Tcmid
470
Pub Chem
6324939
Tcmbank
TCMBANKIN043878
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O12/c1-7(20)28-6-18(26)3-2-8-9(15(24)25)5-27-16(11(8)18)30-17-14(23)13(22)12(21)10(4-19)29-17/h2-3,5,8,10-14,16-17,19,21-23,26H,4,6H2,1H3,(H,24,25)/t8-,10-,11-,12-,13+,14-,16+,17+,18+/m1/s1
Mol Wt
432.3780000000001
Mol Log P
-2.775899999999997
In Ch Ikey
GGTOQZXEDWBWCF-MNIQVYHASA-N
Tcm Name
泰国巴戟
Tcm Name2
TAI GUO BA JI
Mol2 Path
/TCM_database/2007_3d_all/00470.mol2
Reference
2002
Num Hdonors
6
Tcm Name En
Thailand Indianmulberry*
Drug Likeness
0.187
Num Hacceptors
11
Isomeric Smiles
CC(=O)OC[C@]1(C=C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
CC(=O)OCC1(C=CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Molecular Formula
C18H24O12
Num Rotatable Bonds
6