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
- 5329
- Core Entity Id
- 9112
- Source Entity Count
- 1
- Preferred Name
- (3s,5r,6r,7 e,9r)-3,5,6,9-tetrahydroxy-7-megastigmene
- Name En
- Pubchem Id
- 23251170
- Smiles Canonical
- CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)O
- Molecular Formula
- C13H24O4
- Molecular Weight
- 244.3310
- Inchikey
- CTCKPFXFWVNGLG-HCSJXBKUSA-N
- Inchi
- InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10+,12-,13-/m1/s1
- Isomeric Smiles
- C[C@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5864
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,5R,6R,7E,9R)-3,5,6,9-Tetrahydroxy-7-megastigmene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5r,6r,7 e,9r)-3,5,6,9-tetrahydroxy-7-megastigmene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,5r,6r,7 e,9r)-3,5,6,9-tetrahydroxy-7-megastigmene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
派克夜香树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PA KE YE XIANG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Parqui Cestrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,4S)-1-[(E,3R)-3-Hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S)-1-[(E,3R)-3-Hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
680617-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
680617-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760550
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760550
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50275562
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50275562
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510464
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510464
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0023861
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0023861
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-65322
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-65322
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9704
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9704
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3305
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3305
Role
alias
Source
HERB_v2
Preferred
No
Name
Megastigm-7-ene-3,5,6,9-tetraol
Role
alias
Source
HERB_v2
Preferred
No
Name
Megastigm-7-ene-3,5,6,9-tetraol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5R,6R,7E,9R)-3,5,6,9-Tetrahydroxy-7-megastigmene派克夜香树PA KE YE XIANG SHUParqui Cestrum(1R,2R,4S)-1-[(E,3R)-3-Hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol680617-50-9AKOS040760550BDBM50275562CHEMBL510464CS-0023861DA-65322FS-9704HY-N3305Megastigm-7-ene-3,5,6,9-tetraol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009648
Tcmid
2110842641
Pub Chem
23251170
Tcmbank
TCMBANKIN001530
Itcmdb Generated
ITX-INGREDIENT-EF2F1AEBCEBC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10+,12-,13-/m1/s1
Mol Wt
244.331
Mol Log P
0.5863999999999996
In Ch Ikey
CTCKPFXFWVNGLG-HCSJXBKUSA-N
Tcm Name
派克夜香树
Tcm Name2
PA KE YE XIANG SHU
Mol2 Path
/TCM_database/2007_3d_all/21124.mol2
Reference
3776
Num Hdonors
4
Tcm Name En
Parqui Cestrum
Drug Likeness
0.536
Num Hacceptors
4
Isomeric Smiles
C[C@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O)O
Canonical Smiles
CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)O
Herb Alias Names
Megastigm-7-ene-3,5,6,9-tetraol680617-50-9CHEMBL510464(1R,2R,4S)-1-[(E,3R)-3-Hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triolHY-N3305BDBM50275562AKOS040760550FS-9704DA-65322CS-0023861
Molecular Formula
C13H24O4
Num Rotatable Bonds
2