IngredientID 17404

Hopene

C30H50

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Herb: 10Ingredient: 1Target: 1Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17404
Core Entity Id: 22514
Source Entity Count: 1
Preferred Name: Hopene
Name En
Pubchem Id: 92155
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C3([H])[H ])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Molecular Formula: C30H50
Molecular Weight: 410.7300
Inchikey: HHXYJYBYNZMZKX-PYQRSULMSA-N
Inchi: InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
Isomeric Smiles: CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
Cas Id: 1615-91-4
Ob Score: 6.8178
Mol Logp: 9.0540
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 1
Drug Likeness: 0.3780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hopene

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

22-(29)-Hopene

Role

preferred

Source

TCMBank

Preferred

Yes

Name

22-(29)-Hopene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Diploptene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Diploptene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Diploptene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hopene

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hopene

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hopene

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

diploptene

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

水龙骨

Role

TCM_name

Source

TCMBank

Preferred

Name

SHUI LONG GU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Polypody

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

Role

alias

Source

HERB_v2

Preferred

Name

(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

Role

alias

Source

itcmdb_public

Preferred

Name

04626_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

114784-90-6

Role

alias

Source

TCMBank

Preferred

Name

1615-91-4

Role

alias

Source

itcmdb_public

Preferred

Name

1615-91-4

Role

alias

Source

TCMBank

Preferred

Name

1615-91-4

Role

alias

Source

HERB_v2

Preferred

Name

22(29)-Hopene

Role

alias

Source

TCMBank

Preferred

Name

22(29)-Hopene

Role

alias

Source

itcmdb_public

Preferred

Name

22(29)-Hopene

Role

alias

Source

HERB_v2

Preferred

Name

A'-Neogammacer-22(29)-ene

Role

alias

Source

itcmdb_public

Preferred

Name

A'-Neogammacer-22(29)-ene

Role

alias

Source

HERB_v2

Preferred

Name

A'-neogammacer-22(29)-ene

Role

alias

Source

TCMBank

Preferred

Name

C06310

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:4648

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:4648

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:4648

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL455613

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL455613

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30936540

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30936540

Role

alias

Source

itcmdb_public

Preferred

Name

Diploptene

Role

alias

Source

itcmdb_public

Preferred

Name

Diploptene

Role

alias

Source

TCMBank

Preferred

Name

Diploptene

Role

alias

Source

HERB_v2

Preferred

Name

Hop-22(29)-ene

Role

alias

Source

itcmdb_public

Preferred

Name

Hop-22(29)-ene

Role

alias

Source

TCMBank

Preferred

Name

Hop-22(29)-ene

Role

alias

Source

HERB_v2

Preferred

Name

Hop-22(29)-ene solution

Role

alias

Source

TCMBank

Preferred

Name

Hopene

Role

alias

Source

itcmdb_public

Preferred

Name

Hopene

Role

alias

Source

TCMBank

Preferred

Name

Hopene

Role

alias

Source

HERB_v2

Preferred

Name

LMST06000001

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

22-(29)-HopeneDiploptene水龙骨SHUI LONG GUJapanese Polypody(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene04626_FLUKA114784-90-61615-91-422(29)-HopeneA'-Neogammacer-22(29)-eneC06310CHEBI:4648CHEMBL455613DTXSID30936540Hop-22(29)-eneHop-22(29)-ene solutionLMST06000001

Cross References

Trusted external identifiers retained for this final record.

Cas

114784-90-61615-91-4

Herb

HBIN003627HBIN024223HBIN029541

Npass

NPC127944NPC265904

Tcmid

238713111996399640

Tcmsp

MOL002606

Sym Map

SMIT01922SMIT04818

Tcm Id

4832

Pub Chem

92155

Tcmbank

TCMBANKIN056101TCMBANKIN058714

Etcm Ingredient

22-(29)-Hopenediploptene

Itcmdb Generated

ITX-INGREDIENT-02D67084BC7DITX-INGREDIENT-AA89C5B35D3DITX-INGREDIENT-E10C94013588ITX-INGREDIENT-F315923921E2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1

Mol Wt

410.7300000000002

Cas Id

1615-91-4

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])C(=C([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])C3([H])[H ])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C

Mol Log P

9.054000000000002

Version

v1,v2

In Ch Ikey

HHXYJYBYNZMZKX-PYQRSULMSA-N

Ob Score

6.8177959656.8177966.818

Suppress

Tcm Name

水龙骨

Tcm Name2

SHUI LONG GU

Mol2 Path

/TCM_database/2003_3d_all/3910.mol2

Reference

6660

Num Hdonors

Tcm Name En

Japanese Polypody

Drug Likeness

0.378

Num Hacceptors

Isomeric Smiles

CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C

Molecule Weight

410.8

Canonical Smiles

CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C

Herb Alias Names

Hop-22(29)-ene1615-91-422(29)-HopeneHopeneA'-Neogammacer-22(29)-eneCHEBI:4648DTXSID30936540(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chryseneCHEMBL455613

Molecular Weight

410.390

Molecular Weight

410.7 g/mol

Molecular Formula

C30H50

Molecular Formula

C30H50

Molecular Formula

C30H50

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.1620.807

Quantitative Estimate Of Drug Likeness（Qed）

0.378