IngredientID 21066

Hederagenin

C30H46O4

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Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21066
Core Entity Id: 26602
Source Entity Count: 1
Preferred Name: Hederagenin
Name En
Pubchem Id: 12310388
Smiles Canonical: C1([H])([H])[C@@]([H])(C(=C([H])C([H])([H])[C@@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]2(C([H])([H])O[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(C(O[H])=O)C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]
Molecular Formula: C30H46O4
Molecular Weight: 470.6940
Inchikey: WCXZTKJFWJFMJG-AOIBKUJJSA-N
Inchi: InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26-,27-,28+,29+,30-/m0/s1
Isomeric Smiles: C[C@]12CCC(=O)[C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO
Cas Id: 465-99-6
Ob Score: 36.9139
Mol Logp: 6.2060
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.4180
Polar Surface Area: 78.0000
Molecular Volume: 362.0000
Alogp: 5.0000

Names

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

Name

3,23-dihydroxy-12-oleanen-28-oic acid; 3beta-form

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,23-dihydroxy-12-oleanen-28-oic acid; 3beta-form

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hederagenic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hederagenicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hederagenicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hederagenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hederagenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hederagenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hederagenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

hederagenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

凌霄花

Role

TCM_name

Source

TCMBank

Preferred

Name

马蹄叶

Role

TCM_name

Source

TCMBank

Preferred

Name

Campsis grandiflora

Role

TCM_name2

Source

TCMBank

Preferred

Name

MA TI YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Campsis grandiflora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Common Marsharigold

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

23-Hydroxy-3-oxoolean-12-en-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

23-Hydroxy-3-oxoolean-12-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

4-epi-hederagenin

Role

alias

Source

HERB_v2

Preferred

Name

4-epi-hederagenin

Role

alias

Source

itcmdb_public

Preferred

Name

465-99-6

Role

alias

Source

itcmdb_public

Preferred

Name

465-99-6

Role

alias

Source

HERB_v2

Preferred

Name

466-01-3

Role

alias

Source

itcmdb_public

Preferred

Name

466-01-3

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761820

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761820

Role

alias

Source

itcmdb_public

Preferred

Name

Astrantiagenin E

Role

alias

Source

HERB_v2

Preferred

Name

Astrantiagenin E

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50346614

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50346614

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1797141

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1797141

Role

alias

Source

itcmdb_public

Preferred

Name

Caulosapogenin

Role

alias

Source

HERB_v2

Preferred

Name

Caulosapogenin

Role

alias

Source

itcmdb_public

Preferred

Name

DA-60072

Role

alias

Source

HERB_v2

Preferred

Name

DA-60072

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 207-369-9

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 207-369-9

Role

alias

Source

HERB_v2

Preferred

Name

FS-9902

Role

alias

Source

itcmdb_public

Preferred

Name

FS-9902

Role

alias

Source

HERB_v2

Preferred

Name

HY-N4064

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N4064

Role

alias

Source

HERB_v2

Preferred

Name

Hederagenic acid

Role

alias

Source

HERB_v2

Preferred

Name

Hederagenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Hederagenine

Role

alias

Source

itcmdb_public

Preferred

Name

Hederagenine

Role

alias

Source

HERB_v2

Preferred

Name

Hederagenol

Role

alias

Source

HERB_v2

Preferred

Name

Hederagenol

Role

alias

Source

itcmdb_public

Preferred

Name

Hederagonic acid

Role

alias

Source

HERB_v2

Preferred

Name

Hederagonic acid

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 24954

Role

alias

Source

HERB_v2

Preferred

Name

NSC 24954

Role

alias

Source

itcmdb_public

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3,23-dihydroxy-12-oleanen-28-oic acid; 3beta-formHederagenic acidHederagenicacid凌霄花马蹄叶Campsis grandifloraMA TI YECommon Marsharigold(4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid23-Hydroxy-3-oxoolean-12-en-28-oic acid4-epi-hederagenin465-99-6466-01-3AKOS040761820Astrantiagenin EBDBM50346614CHEMBL1797141CaulosapogeninDA-60072EINECS 207-369-9FS-9902HY-N4064HederagenineHederagenolHederagonic acidNSC 249548.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

465-99-6

Herb

HBIN007005HBIN028846HBIN028847

Npass

NPC158141NPC270768

Tcmid

92589259

Tcmsp

MOL000296

Sym Map

SMIT00397

Tcm Id

38488411

Pub Chem

1231038873299

Tcmbank

TCMBANKIN037933TCMBANKIN042194TCMBANKIN059629

Etcm Ingredient

Hederagenin

Itcmdb Generated

ITX-INGREDIENT-45E5FF4A23A1ITX-INGREDIENT-5DF4B23C7C4FITX-INGREDIENT-F5E014A254E1

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26-,27-,28+,29+,30-/m0/s1InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

Mol Wt

470.6940000000003472.7100000000003

Cas Id

465-99-6

Smiles

C1([H])([H])[C@@]([H])(C(=C([H])C([H])([H])[C@@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]2(C([H])([H])O[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(C(O[H])=O)C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C

37 Flag

C Count

Mol Log P

6.2060000000000086.414200000000007

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

PGOYMURMZNDHNS-MYPRUECHSA-NWCXZTKJFWJFMJG-AOIBKUJJSA-N

Ob Score

36.9139058336.914

Suppress

Tcm Name

凌霄花马蹄叶

Tcm Name2

Campsis grandifloraMA TI YE

Mol2 Path

/TCM_database/2007_3d_all/09259.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/凌霄花/Campsis grandiflora/structure/hederagenin.mol2

Reference

660, 1521

Num Hdonors

Tcm Name En

Campsis grandifloraCommon Marsharigold

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

2.活血调经药(11-11)

Num H Donors

Drug Likeness

0.4180.457

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating menstruationregulating medicinal

Isomeric Smiles

C[C@]12CCC(=O)[C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)COC[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O

Molecule Weight

414.79

Num H Acceptors

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C2C1)C)C(=O)O)CCC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C

Molecular Weight

472.360

Molecular Volume

362

Molecular Weight

472.7 g/mol473

Molecule Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H46O4C30H48O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.921

Quantitative Estimate Of Drug Likeness（Qed）

0.418