IngredientID 2611

Vitexifolin c

C20H28O

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Herb: 2Ingredient: 1Target: 13Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2611
Core Entity Id: 6090
Source Entity Count: 1
Preferred Name: Vitexifolin c
Name En
Pubchem Id: 11033408
Smiles Canonical: CC(C)C1=CC2=C(C=C1)C3(CCC(C(=C)C3CC2)(C)O)C
Molecular Formula: C20H28O
Molecular Weight: 284.4430
Inchikey: CECREIRZLPLYDM-PIKOESSRSA-N
Inchi: InChI=1S/C20H28O/c1-13(2)15-6-9-18-16(12-15)7-8-17-14(3)20(5,21)11-10-19(17,18)4/h6,9,12-13,17,21H,3,7-8,10-11H2,1-2,4-5H3/t17-,19-,20+/m0/s1
Isomeric Smiles: CC(C)C1=CC2=C(C=C1)[C@]3(CC[C@@](C(=C)[C@@H]3CC2)(C)O)C
Cas Id
Ob Score: 48.6090
Mol Logp: 4.7311
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.6780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2R,4As,10Ar)-7-Isopropyl-2,4A-Dimethyl-1-Methylene-4,9,10,10A-Tetrahydro-3H-Phenanthren-2-Ol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2R,4As,10Ar)-7-Isopropyl-2,4A-Dimethyl-1-Methylene-4,9,10,10A-Tetrahydro-3H-Phenanthren-2-Ol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2R,4aS,10aR)-7-isopropyl-2,4a-dimethyl-1-methylene-4,9,10,10a-tetrahydro-3H-phenanthren-2-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2R,4aS,10aR)-7-isopropyl-2,4a-dimethyl-1-methylene-4,9,10,10a-tetrahydro-3H-phenanthren-2-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2r,4as,10ar)-7-isopropyl-2,4a-dimethyl-1-methylene-4,9,10,10a-tetrahydro-3h-phenanthren-2-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2r,4as,10ar)-7-isopropyl-2,4a-dimethyl-1-methylene-4,9,10,10a-tetrahydro-3h-phenanthren-2-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vitexifolin C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Vitexifolin c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Vitexifolin c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

vitexifolin c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(13S)-vitexifolin A

Role

alias

Source

HERB_v2

Preferred

Name

(2R,4aS,10aR)-2,4a-dimethyl-1-methylidene-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S)-3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S)-3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3S)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

13S-vitexifolin A

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:76954

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:76954

Role

alias

Source

HERB_v2

Preferred

Name

Q27146471

Role

alias

Source

itcmdb_public

Preferred

Name

Q27146471

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,4As,10Ar)-7-Isopropyl-2,4A-Dimethyl-1-Methylene-4,9,10,10A-Tetrahydro-3H-Phenanthren-2-Ol(13S)-vitexifolin A(2R,4aS,10aR)-2,4a-dimethyl-1-methylidene-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-ol(3S)-3-methyl-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol(3S)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol13S-vitexifolin ACHEBI:76954Q27146471

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006506HBIN048097

Npass

NPC302347

Tcmid

22561

Tcmsp

MOL011912

Sym Map

SMIT12753

Pub Chem

11033408636732

Tcmbank

TCMBANKIN003248TCMBANKIN040025

Etcm Ingredient

(2R,4aS,10aR)-7-isopropyl-2,4a-dimethyl-1-methylene-4,9,10,10a-tetrahydro-3H-phenanthren-2-olVitexifolin C

Itcmdb Generated

ITX-INGREDIENT-13C093F28AF7ITX-INGREDIENT-17ED33505301

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H28O/c1-13(2)15-6-9-18-16(12-15)7-8-17-14(3)20(5,21)11-10-19(17,18)4/h6,9,12-13,17,21H,3,7-8,10-11H2,1-2,4-5H3/t17-,19-,20+/m0/s1InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1

Mol Wt

284.4429999999999290.491

Smiles

CC(C)C1=CC2=C(C=C1)C3(CCC(C(=C)C3CC2)(C)O)C

Mol Log P

4.7311000000000065.502400000000007

Version

v1,v2

In Ch Ikey

CECREIRZLPLYDM-PIKOESSRSA-NCRMSCXRMKBTZGF-YSIASYRMSA-N

Ob Score

48.60948.6093708448.609371

Suppress

Mol2 Path

/TCM_database/2007_3d_all/22577.mol2

Reference

4623

Num Hdonors

Drug Likeness

0.6780.739

Num Hacceptors

Isomeric Smiles

CC(C)C1=CC2=C(C=C1)[C@]3(CC[C@@](C(=C)[C@@H]3CC2)(C)O)CC[C@]12CCCC([C@@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C

Molecule Weight

284.48

Canonical Smiles

CC(C)C1=CC2=C(C=C1)C3(CCC(C(=C)C3CC2)(C)O)CCC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C

Molecular Weight

284.210

Molecular Weight

284.4 g/mol284.48

Molecular Formula

C20H28O

Molecular Formula

C20H28O

Molecular Formula

C20H28OC20H34O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.6020.623

Quantitative Estimate Of Drug Likeness（Qed）

0.739