Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24
- Core Entity Id
- 263
- Source Entity Count
- 1
- Preferred Name
- 2,10-diacetyl-5-cinnamoyl-7beta-hydroxyphototaxicin ii
- Name En
- Pubchem Id
- 162982821
- Smiles Canonical
- C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](O)[C@@]2(C)[C@@H](O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C
- Molecular Formula
- C33H40O9
- Molecular Weight
- 580.2700
- Inchikey
- MHWJAUUEBKMEPY-XWHQTPSJSA-N
- Inchi
- InChI=1S/C33H40O9/c1-17-23(36)15-22-28(40-19(3)34)33-18(2)24(42-26(38)14-13-21-11-9-8-10-12-21)16-25(37)31(33,7)27(39)29(41-20(4)35)32(17,33)30(22,5)6/h8-14,17,22,24-25,27-29,37,39H,2,15-16H2,1,3-7H3/b14-13+/t17-,22+,24+,25+,27+,28-,29+,31+,32-,33-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.2000
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 136.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,10-Diacetyl-5-cinnamoyl-7-beta-hydroxy phototaxicin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,10-Diacetyl-5-cinnamoyl-7beta-hydroxyphototaxicin II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,10-diacetyl-5-cinnamoyl-7beta-hydroxyphototaxicin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,10-diacetyl-5-cinnamoyl-7beta-hydroxyphototaxicin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,10-diacetyl-5-cinnamoyl-7β-hydroxyphototaxicin ii
Role
alias
Source
HERB_v2
Preferred
No
Name
2,10-diacetyl-5-cinnamoyl-7β-hydroxyphototaxicin ii
Role
alias
Source
TCMBank
Preferred
No
Name
2,10-diacetyl-5-cinnamoyl-7β-hydroxyphototaxicin ii
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,10-Diacetyl-5-cinnamoyl-7-beta-hydroxy phototaxicin II2,10-diacetyl-5-cinnamoyl-7β-hydroxyphototaxicin ii
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003520
Tcmid
308875327
Tcmbank
TCMBANKIN039496
Etcm Ingredient
2,10-Diacetyl-5-cinnamoyl-7-beta-hydroxy phototaxicin II
Itcmdb Generated
ITX-INGREDIENT-0E3B0C6E2D14
Attributes
Merged source attributes and domain-specific metadata.
Smiles
O=C(O[C@]1([H])[C@@]2([C@@]3(C(=C([H])[H])[C@@]([H])(OC(=O)\C([H])=C([H])\c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])[C@]5([H])O[H])[C@]5(C([H])([H])[H])[C@@]1([H])O[H])C(C([H])([H])[H])(C([H])([H])[H
])[C@@]([H])(C([H])([H])C(=O)[C@@]2([H])C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H]
Tcm Name
加拿大红豆杉
Tcm Name2
JIA NA DA HONG DOU SHAN
Mol2 Path
/TCM_database/2003_3d_all/2222.mol2
Reference
662
Tcm Name En
Canadian Yew
Herb Alias Names
2,10-diacetyl-5-cinnamoyl-7β-hydroxyphototaxicin ii
Molecular Weight
580.270
Molecular Formula
C33H40O9
Molecular Formula
C33H40O9
Molecular Formula
C33H40O9
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.232