Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19348
- Core Entity Id
- 24686
- Source Entity Count
- 1
- Preferred Name
- Formosadimer c
- Name En
- Pubchem Id
- 11686328
- Smiles Canonical
- CCCCOCCOC1C(C2C(CCCC2(C3=CC(=C(C=C13)C(C)C)OC(=O)C)C)(C)C)OC4=C(C=C5C=CC6C(CCCC6(C5=C4)C)(C)C)C(C)C
- Molecular Formula
- C48H70O5
- Molecular Weight
- 727.0830
- Inchikey
- RAHJZMSYESKORP-QAIXCKTQSA-N
- Inchi
- InChI=1S/C48H70O5/c1-13-14-23-50-24-25-51-42-36-27-35(31(4)5)39(52-32(6)49)29-38(36)48(12)22-16-20-46(9,10)44(48)43(42)53-40-28-37-33(26-34(40)30(2)3)17-18-41-45(7,8)19-15-21-47(37,41)11/h17-18,26-31,41-44H,13-16,19-25H2,1-12H3/t41-,42-,43-,44-,47+,48+/m0/s1
- Isomeric Smiles
- CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)OC(=O)C)C)OC4=C(C=C5C=C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 12.3891
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Formosadimer C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Formosadimer C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Formosadimer c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Formosadimer c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
台湾翠柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN CUI BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Incense Cedar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((4bS,8aS,9R,10S)-9-(((4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy)-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾翠柏TAI WAN CUI BAITaiwan Incense Cedar((4bS,8aS,9R,10S)-9-(((4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy)-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate[(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026669
Npass
NPC90249
Tcmid
7887
Pub Chem
11686328
Tcmbank
TCMBANKIN039236
Etcm Ingredient
Formosadimer C
Itcmdb Generated
ITX-INGREDIENT-5AAAC070E086
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H70O5/c1-13-14-23-50-24-25-51-42-36-27-35(31(4)5)39(52-32(6)49)29-38(36)48(12)22-16-20-46(9,10)44(48)43(42)53-40-28-37-33(26-34(40)30(2)3)17-18-41-45(7,8)19-15-21-47(37,41)11/h17-18,26-31,41-44H,13-16,19-25H2,1-12H3/t41-,42-,43-,44-,47+,48+/m0/s1
Mol Wt
727.083
Mol Log P
12.38909999999998
In Ch Ikey
RAHJZMSYESKORP-QAIXCKTQSA-N
Tcm Name
台湾翠柏
Tcm Name2
TAI WAN CUI BAI
Mol2 Path
/TCM_database/2007_3d_all/07888.mol2
Reference
4531
Num Hdonors
0
Tcm Name En
Taiwan Incense Cedar
Drug Likeness
0.124
Num Hacceptors
5
Isomeric Smiles
CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)OC(=O)C)C)OC4=C(C=C5C=C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C
Canonical Smiles
CCCCOCCOC1C(C2C(CCCC2(C3=CC(=C(C=C13)C(C)C)OC(=O)C)C)(C)C)OC4=C(C=C5C=CC6C(CCCC6(C5=C4)C)(C)C)C(C)C
Herb Alias Names
[(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate((4bS,8aS,9R,10S)-9-(((4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy)-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate
Molecular Weight
726.520
Molecular Weight
727.1 g/mol
Molecular Formula
C48H70O5
Molecular Formula
C48H70O5
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.124