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
- 19346
- Core Entity Id
- 24684
- Source Entity Count
- 1
- Preferred Name
- Formosadimer a
- Name En
- Pubchem Id
- 11563385
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)C)C)OC4C(C5=CC(=C(C=C5C6(C4C(CCC6)(C)C)C)OC)C(C)C)O
- Molecular Formula
- C41H58O3
- Molecular Weight
- 598.9120
- Inchikey
- ZQIWLIFQYJYGHM-OKDLLEDBSA-N
- Inchi
- InChI=1S/C41H58O3/c1-24(2)27-20-26-14-15-34-38(5,6)16-12-18-40(34,9)30(26)22-33(27)44-36-35(42)29-21-28(25(3)4)32(43-11)23-31(29)41(10)19-13-17-39(7,8)37(36)41/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)OC)C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 10.6314
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Formosadimer A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Formosadimer a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Formosadimer a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
formosadimer a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026667
Npass
NPC269928
Tcmid
7885
Pub Chem
11563385
Tcmbank
TCMBANKIN038678
Etcm Ingredient
Formosadimer A
Itcmdb Generated
ITX-INGREDIENT-26B89C1CE18A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H58O3/c1-24(2)27-20-26-14-15-34-38(5,6)16-12-18-40(34,9)30(26)22-33(27)44-36-35(42)29-21-28(25(3)4)32(43-11)23-31(29)41(10)19-13-17-39(7,8)37(36)41/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1
Mol Wt
598.9120000000003
Smiles
CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)C)C)OC4C(C5=CC(=C(C=C5C6(C4C(CCC6)(C)C)C)OC)C(C)C)O
Mol Log P
10.63139999999999
In Ch Ikey
ZQIWLIFQYJYGHM-OKDLLEDBSA-N
Mol2 Path
/TCM_database/2007_3d_all/07886.mol2
Reference
4531
Num Hdonors
1
Drug Likeness
0.372
Num Hacceptors
3
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)OC)C(C)C)O
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)C=CC3C2(CCCC3(C)C)C)OC4C(C5=CC(=C(C=C5C6(C4C(CCC6)(C)C)C)OC)C(C)C)O
Herb Alias Names
(4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
Molecular Weight
598.440
Molecular Weight
598.9 g/mol
Molecular Formula
C41H58O3
Molecular Formula
C41H58O3
Molecular Formula
C41H58O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.972
Quantitative Estimate Of Drug Likeness（Qed）
0.372