IngredientID 19347

Formosadimer b

C46H68O4

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19347
Core Entity Id: 24685
Source Entity Count: 1
Preferred Name: Formosadimer b
Name En
Pubchem Id: 11498485
Smiles Canonical: CCCCOCCOC1C(C2C(CCCC2(C3=CC(=C(C=C13)C(C)C)O)C)(C)C)OC4=C(C=C5C=CC6C(CCCC6(C5=C4)C)(C)C)C(C)C
Molecular Formula: C46H68O4
Molecular Weight: 685.0460
Inchikey: IVENDBLQCBPCGR-RQBKSZSXSA-N
Inchi: InChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/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)O)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: 12.1694
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 11
Drug Likeness: 0.2390
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Formosadimer B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Formosadimer B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Formosadimer b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Formosadimer b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

台湾翠柏

Role

TCM_name

Source

TCMBank

Preferred

Name

TAI WAN CUI BAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Taiwan Incense Cedar

Role

TCM_name_en

Source

TCMBank

Preferred

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-ol

Role

alias

Source

itcmdb_public

Preferred

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-ol

Role

alias

Source

HERB_v2

Preferred

Name

875767-72-9

Role

alias

Source

itcmdb_public

Preferred

Name

875767-72-9

Role

alias

Source

HERB_v2

Preferred

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-ol875767-72-9

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN026668

Npass

NPC54541

Tcmid

7886

Pub Chem

11498485

Tcmbank

TCMBANKIN049061

Etcm Ingredient

Formosadimer B

Itcmdb Generated

ITX-INGREDIENT-C72EEEF06C81

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/m0/s1

Mol Wt

685.0459999999998

Mol Log P

12.16939999999998

In Ch Ikey

IVENDBLQCBPCGR-RQBKSZSXSA-N

Tcm Name

台湾翠柏

Tcm Name2

TAI WAN CUI BAI

Mol2 Path

/TCM_database/2007_3d_all/07887.mol2

Reference

4531

Num Hdonors

Tcm Name En

Taiwan Incense Cedar

Drug Likeness

0.239

Num Hacceptors

Isomeric Smiles

CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)O)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)O)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-ol(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-ol875767-72-9

Molecular Weight

684.510

Molecular Weight

685 g/mol

Molecular Formula

C46H68O4

Molecular Formula

C46H68O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.967

Quantitative Estimate Of Drug Likeness（Qed）

0.239