ITCMDBv1
IngredientID 27421

Neoorthosiphol a

C38H44O12

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27421
Core Entity Id
33665
Source Entity Count
1
Preferred Name
Neoorthosiphol a
Name En
Pubchem Id
10055454
Smiles Canonical
CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)OC(=O)C)O)(C)C
Molecular Formula
C38H44O12
Molecular Weight
692.7580
Inchikey
PBUZGANPVDYQRM-FRZINCLTSA-N
Inchi
InChI=1S/C38H44O12/c1-8-24-27(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(41)28(48-21(3)40)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37-,38-/m0/s1
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C
Cas Id
Ob Score
Mol Logp
3.2111
Num H Donors
3
Num H Acceptors
12
Num Rotatable Bonds
7
Drug Likeness
0.2190
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Neoorthosiphol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neoorthosiphol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoorthosiphol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
雄蕊状直管草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIONG RUI ZHUANG ZHI GUAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Big-flowered Javatea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,4aS,4bS,5R,6S,7S,8aR,9R,10aS)-3,9-bis(acetyloxy)-5-(benzoyloxy)-6-ethenyl-2,7,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R,4aS,4bS,5R,6S,7S,8aR,9R,10aS)-3,9-bis(acetyloxy)-5-(benzoyloxy)-6-ethenyl-2,7,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
243448-72-8
Role
alias
Source
HERB_v2
Preferred
No
Name
243448-72-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762797
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762797
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL525987
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL525987
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8513
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8513
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoorthosiphol-a
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoorthosiphol-a
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

雄蕊状直管草XIONG RUI ZHUANG ZHI GUAN CAOBig-flowered Javatea(2S,3S,4R,4aS,4bS,5R,6S,7S,8aR,9R,10aS)-3,9-bis(acetyloxy)-5-(benzoyloxy)-6-ethenyl-2,7,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate243448-72-8AKOS040762797CHEMBL525987FS-8513Neoorthosiphol-a[(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036703
Tcmid
15434
Pub Chem
10055454100974769
Tcmbank
TCMBANKIN049866

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H44O12/c1-8-24-27(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(41)28(48-21(3)40)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37-,38-/m0/s1
Mol Wt
692.7580000000002
Mol Log P
3.211100000000002
In Ch Ikey
PBUZGANPVDYQRM-FRZINCLTSA-N
Tcm Name
雄蕊状直管草
Tcm Name2
XIONG RUI ZHUANG ZHI GUAN CAO
Mol2 Path
/TCM_database/2007_3d_all/15443.mol2
Reference
4322, 3053
Num Hdonors
3
Tcm Name En
Big-flowered Javatea
Drug Likeness
0.219
Num Hacceptors
12
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C
Canonical Smiles
CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)OC(=O)C)O)(C)C
Herb Alias Names
243448-72-8[(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoateNeoorthosiphol-a((2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl) benzoateCHEMBL525987AKOS040762797FS-8513(2S,3S,4R,4aS,4bS,5R,6S,7S,8aR,9R,10aS)-3,9-bis(acetyloxy)-5-(benzoyloxy)-6-ethenyl-2,7,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-octahydro-2H-phenanthren-4-yl benzoate
Molecular Weight
692.7 g/mol
Molecular Formula
C38H44O12
Num Rotatable Bonds
7