IngredientID 2792

(2s,4ar,4bs,7s)-7-isopropyl-1,1,4a-trimethyl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol

C20H30O

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Herb: 1Ingredient: 1Target: 9Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2792
Core Entity Id: 6292
Source Entity Count: 1
Preferred Name: (2s,4ar,4bs,7s)-7-isopropyl-1,1,4a-trimethyl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol
Name En
Pubchem Id: 21142297
Smiles Canonical: CC(C)C1CCC2C(=CC=C3C2(C=CC(C3(C)C)O)C)C1
Molecular Formula: C20H30O
Molecular Weight: 286.4590
Inchikey: DGMLBUFPHHHQTA-PFSLXQJOSA-N
Inchi: InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,9-11,13-14,16,18,21H,6,8,12H2,1-5H3/t14-,16-,18-,20+/m0/s1
Isomeric Smiles: CC(C)[C@H]1CC[C@H]2C(=CC=C3[C@@]2(C=C[C@@H](C3(C)C)O)C)C1
Cas Id
Ob Score: 16.3618
Mol Logp: 4.8883
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.6810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2S,4Ar,4Bs,7S)-7-Isopropyl-1,1,4A-Trimethyl-2,4B,5,6,7,8-Hexahydrophenanthren-2-Ol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2S,4Ar,4Bs,7S)-7-Isopropyl-1,1,4A-Trimethyl-2,4B,5,6,7,8-Hexahydrophenanthren-2-Ol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2S,4aR,4bS,7S)-7-isopropyl-1,1,4a-trimethyl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S,4aR,4bS,7S)-7-isopropyl-1,1,4a-trimethyl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2s,4ar,4bs,7s)-7-isopropyl-1,1,4a-trimethyl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2s,4ar,4bs,7s)-7-isopropyl-1,1,4a-trimethyl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2S,4aR,4bS,7S)-1,1,4a-trimethyl-7-propan-2-yl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,4aR,4bS,7S)-1,1,4a-trimethyl-7-propan-2-yl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006738

Tcmsp

MOL003780

Sym Map

SMIT05800

Pub Chem

21142297

Tcmbank

TCMBANKIN024248

Etcm Ingredient

(2S,4aR,4bS,7S)-7-isopropyl-1,1,4a-trimethyl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol

Itcmdb Generated

ITX-INGREDIENT-405522F749E3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,9-11,13-14,16,18,21H,6,8,12H2,1-5H3/t14-,16-,18-,20+/m0/s1

Mol Wt

286.4590000000001

Mol Log P

4.888300000000005

Version

v1,v2

In Ch Ikey

DGMLBUFPHHHQTA-PFSLXQJOSA-N

Ob Score

16.36175916.3617593216.362

Suppress

Num Hdonors

Drug Likeness

0.681

Num Hacceptors

Isomeric Smiles

CC(C)[C@H]1CC[C@H]2C(=CC=C3[C@@]2(C=C[C@@H](C3(C)C)O)C)C1

Molecule Weight

286.5

Canonical Smiles

CC(C)C1CCC2C(=CC=C3C2(C=CC(C3(C)C)O)C)C1

Molecular Weight

286.230

Molecular Weight

286.5

Molecular Formula

C20H30O

Molecular Formula

C20H30O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.416

Quantitative Estimate Of Drug Likeness（Qed）

0.681