Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17401
- Core Entity Id
- 22510
- Source Entity Count
- 1
- Preferred Name
- Dipipertylmagnolol
- Name En
- Pubchem Id
- 101612410
- Smiles Canonical
- CC1=CC(C(CC1)C(C)C)C2=C(C(=CC(=C2)CC=C)C3=CC(=CC(=C3O)C4C=C(CCC4C(C)C)C)CC=C)O
- Molecular Formula
- C38H50O2
- Molecular Weight
- 538.8160
- Inchikey
- QEYQILFFUHBUTP-HWOXFOCPSA-N
- Inchi
- InChI=1S/C38H50O2/c1-9-11-27-19-33(31-17-25(7)13-15-29(31)23(3)4)37(39)35(21-27)36-22-28(12-10-2)20-34(38(36)40)32-18-26(8)14-16-30(32)24(5)6/h9-10,17-24,29-32,39-40H,1-2,11-16H2,3-8H3/t29-,30-,31-,32-/m0/s1
- Isomeric Smiles
- CC1=C[C@@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)[C@H]4C=C(CC[C@H]4C(C)C)C)O)CC=C
- Cas Id
- Ob Score
- 6.5959
- Mol Logp
- 10.4136
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dipiperitylmagnolol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dipiperitylmagnolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dipiperitylmagnolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dipiperitylmagnolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dipiperitylmagnolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dipipertylmagnolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dipipertylmagnolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dipipertylmagnolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dipipertylmagnolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[2-hydroxy-3-[(1S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-prop-2-enylphenyl]-6-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUXK
Role
alias
Source
TCMBank
Preferred
No
Name
dipiperitylmagnolol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dipiperitylmagnolol2-[2-hydroxy-3-[(1S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-prop-2-enylphenyl]-6-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenolAC1NSUXK
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024219HBIN024220
Npass
NPC23827NPC283662
Tcmid
258186493
Tcmsp
MOL004785
Sym Map
SMIT06640SMIT15195
Tcm Id
4834
Pub Chem
1016124105316936
Tcmbank
TCMBANKIN045212TCMBANKIN049722
Etcm Ingredient
DipiperitylmagnololDipipertylmagnolol
Itcmdb Generated
ITX-INGREDIENT-36E0DAC9EF12ITX-INGREDIENT-6DE1194CA014
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H50O2/c1-9-11-27-19-33(31-17-25(7)13-15-29(31)23(3)4)37(39)35(21-27)36-22-28(12-10-2)20-34(38(36)40)32-18-26(8)14-16-30(32)24(5)6/h9-10,17-24,29-32,39-40H,1-2,11-16H2,3-8H3/t29-,30-,31-,32-/m0/s1InChI=1S/C38H50O2/c1-9-11-27-19-33(31-17-25(7)13-15-29(31)23(3)4)37(39)35(21-27)36-22-28(12-10-2)20-34(38(36)40)32-18-26(8)14-16-30(32)24(5)6/h9-10,17-24,29-32,39-40H,1-2,11-16H2,3-8H3/t29-,30?,31?,32+/m0/s1
Mol Wt
538.8160000000004
Smiles
CC1=CC(C(CC1)C(C)C)C2=C(C(=CC(=C2)CC=C)C3=CC(=CC(=C3O)C4C=C(CCC4C(C)C)C)CC=C)OCC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)C4C=C(CCC4C(C)C)C)O)CC=C
Mol Log P
10.41359999999999
Version
v1,v2
In Ch Ikey
QEYQILFFUHBUTP-HWOXFOCPSA-NQEYQILFFUHBUTP-YDPTYEFTSA-N
Ob Score
6.595883866.5958846.596
Suppress
1
Mol2 Path
/TCM_database/2003_3d_all/2581.mol2/TCM_database/2007_3d_all/06494.mol2
Reference
2
Num Hdonors
2
Drug Likeness
0.312
Num Hacceptors
2
Isomeric Smiles
CC1=C[C@@H]([C@@H](CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)[C@H]4C=C(CC[C@H]4C(C)C)C)O)CC=CCC1=C[C@H](C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)C4C=C(CC[C@H]4C(C)C)C)O)CC=C
Molecule Weight
538.88
Canonical Smiles
CC1=CC(C(CC1)C(C)C)C2=CC(=CC(=C2O)C3=C(C(=CC(=C3)CC=C)C4C=C(CCC4C(C)C)C)O)CC=C
Molecular Weight
538.380
Molecular Weight
538.8 g/mol
Molecule Formula
C38H50O2
Molecular Formula
C38H50O2
Molecular Formula
C38H50O2
Molecular Formula
C38H50O2
Num Rotatable Bonds
9
Link Ingredient Id
6640.0
Fda Maximum Daily Dose (Fdamdd)
0.9750.984
Quantitative Estimate Of Drug Likeness（Qed）
0.312