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
- 5255
- Core Entity Id
- 9029
- Source Entity Count
- 1
- Preferred Name
- (3r,6r,7 e,9r)-3,9-dihydroxy-4,7-megastigma-diene
- Name En
- Pubchem Id
- 14159755
- Smiles Canonical
- CC1=CC(CC(C1C=CC(C)O)(C)C)O
- Molecular Formula
- C13H22O2
- Molecular Weight
- 210.3170
- Inchikey
- YTPJSSUCMUKHHN-JXSGWAFGSA-N
- Inchi
- InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10-12,14-15H,8H2,1-4H3/b6-5+/t10-,11+,12+/m1/s1
- Isomeric Smiles
- CC1=C[C@@H](CC([C@H]1/C=C/[C@@H](C)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2767
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R,6R,7E,9R)-3,9-Dihydroxy-4,7-megastigmadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,6r,7 e,9r)-3,9-dihydroxy-4,7-megastigma-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r,6r,7 e,9r)-3,9-dihydroxy-4,7-megastigma-diene
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
(3S,7E,9R)-3,9-Dihydroxy-5,7-megastigmadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,7 e,9r)-3,9-dihydroxy-5,7-megastigmadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3R,6R,7E,9R)-3,9-Dihydroxy-4,7-megastigmadiene派克夜香树PA KE YE XIANG SHUParqui Cestrum(3S,7E,9R)-3,9-Dihydroxy-5,7-megastigmadiene(3s,7 e,9r)-3,9-dihydroxy-5,7-megastigmadiene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009560HBIN009694
Npass
NPC70691
Tcmid
59555956
Pub Chem
14159755101338767
Tcmbank
TCMBANKIN009216TCMBANKIN005079TCMBANKIN021992TCMBANKIN059900
Itcmdb Generated
ITX-INGREDIENT-5EADA5A46B33ITX-INGREDIENT-A00AE3F38F4A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10-12,14-15H,8H2,1-4H3/b6-5+/t10-,11+,12+/m1/s1
Mol Wt
210.317
Smiles
CC1=CC(CC(C1C=CC(C)O)(C)C)O
Mol Log P
2.2767
In Ch Ikey
YTPJSSUCMUKHHN-JXSGWAFGSA-N
Tcm Name
派克夜香树
Tcm Name2
PA KE YE XIANG SHU
Mol2 Path
/TCM_database/2007_3d_all/05956.mol2
Reference
3776
Num Hdonors
2
Tcm Name En
Parqui Cestrum
Drug Likeness
0.686
Num Hacceptors
2
Isomeric Smiles
CC1=C[C@@H](CC([C@H]1/C=C/[C@@H](C)O)(C)C)O
Canonical Smiles
CC1=CC(CC(C1C=CC(C)O)(C)C)O
Molecular Weight
210.31 g/mol
Molecular Formula
C13H22O2
Molecular Formula
C13H22O2
Num Rotatable Bonds
2